Physica B 406 (2011) 35023507

Contents lists available at ScienceDirect

Physica B
journal homepage: www.elsevier.com/locate/physb

First-principles study on structural and electronic properties of copper

nanowire encapsulated into GaN nanotube
Liang-Cai Ma a,b, Yan Zhang a, Jian-Min Zhang a,n, Ke-Wei Xu c
a

College of Physics and Information Technology, Shaanxi Normal University, Xian 710062, Shaanxi, PR China
School of Physics and Electrical Information Engineering, Ningxia University, Yinchuan 750021, Ningxia, PR China
c
State Key Laboratory for Mechanical Behavior of Materials, Xian Jiaotong University, Xian 710049, Shaanxi, PR China
b

a r t i c l e i n f o

a b s t r a c t

Article history:
Received 29 November 2010
Received in revised form
6 May 2011
Accepted 13 June 2011
Available online 25 June 2011

We present a systemic study of the structural and electronic properties of Cun nanowires (n 5, 9 and
13) encapsulated in armchair (8,8) gallium nitride nanotubes (GaNNTs) using the rst-principles
calculations. We nd that the formation processes of these systems are all exothermic. The initial
shapes are preserved without any visible changes for the Cu5@(8,8) and Cu9@(8,8) combined systems,
but a quadratic-like cross-section shape is formed for the outer nanotube of the Cu13@(8,8) combined
system due to the stronger attraction between nanowire and nanotube. The electrons of Ga and N
atoms in outer GaN sheath affect the electron conductance of the encapsulated metallic nanowire in the
Cu13@(8,8) combined system. But in the Cu5@(8,8) and Cu9@(8,8) combined systems, the conduction
electrons are distributed only on the copper atoms, so charge transport will occur only in the inner
copper nanowire, which is effectively insulated by the outer GaN nanotube. Considering the maximal
metal lling ratio in nanotube, we know that the Cu9@(8,8) combined system is top-priority in the
ultra-large-scale integration (ULSI) circuits and micro-electromechanical systems (MEMS) devices that
demand steady transport of electrons.
& 2011 Elsevier B.V. All rights reserved.

Keywords:
Copper nanowire
GaN nanotube
Electronic structure
First-principles calculation

1. Introduction
Nanotubes and nanowires, two main groups of the so-called
quasi-one-dimensional (1-D) nanostructures, have been proved to
be promising materials for nanoelectronic, nanolithography, photocatalysis, microscopy and other elds of modern nanotechnologies
[1,2]. Among them, the metallic nanowires are important components for the interconnection of nanoscale electronic elements [3],
however, the metallic nanowires are usually unstable chemically
and the environment may affect their transport properties [4]. The
pristine metal nanowires with about 10 A diameter have been
reported to exist only transiently in even ultrahigh vacuum [5,6].
Therefore, the nanocables, i.e. a metallic nanowire protected by an
insulating, chemically stable outer sheath (nanotube), are desirable.
It is well-known that the electromagnetic nanowires are encapsulated inside carbon nanotubes (CNTs) by capillarity or wet-chemistry methods, which have been carried out successfully for a decade
[712]. Novel electronic and magnetic properties of metal-lled
CNTs have been reported [1316]. However, the strong coupling
between the encapsulated metallic nanowires and the outer CNTs
would lead to a degenerations in the electronic properties of the

Corresponding author. Tel./fax: 86 29 85308456.

E-mail address: jianm_zhang@yahoo.com (J.-M. Zhang).

0921-4526/$ - see front matter & 2011 Elsevier B.V. All rights reserved.
doi:10.1016/j.physb.2011.06.035

nanowires. Moreover, exposure to gases such as O2 and NO2 may

affect the electronic properties of carbon nanotubes considerably
[17]. Therefore, such combined carbon nanotube/metal nanowire
structures do not appear to be as promising as nanocables with
conducting properties [18].
Recent successful preparations of novel inorganic nanotubes
[1922] have provided excellent candidate materials for nanocables. Among them, gallium nitride nanotubes (GaNNTs) are of
great importance because of their high thermal and mechanical
stability. Theoretical studies have shown that the GaNNTs are
wide band-gap semiconductors and their gaps ( 2 eV) are independent of their chiralities [23,24]. In addition, the GaNNTs have
more extensive inner-cavity than CNTs and boron nitride nanotubes (BNNTs), due to signicantly larger GaN bond length of
for
1.88 A than the CC and BN bond lengths of 1.42 and 1.44 A,
material storage and nano-size manipulation, respectively. These
advantages make the GaNNTs as a suitable shield for metallic
nanowires. However, few theoretical or experimental investigations of metallic nanowires encapsulated into GaNNTs have been
reported so far. In fact, it has been achieved experimentally that
numerous foreign materials, such as Fe, Co, Ni, Cu, KI or FeNi
alloy nanorods/nanowires, have already been encapsulated inside
CNTs and BNNTs [9,2530]. Thus, we believe, the possibility exists,
that the 1-D materials, such as copper nanowires, can also be
encapsulated into GaNNTs. Before realizing this in experiment, it is

L.-C. Ma et al. / Physica B 406 (2011) 35023507

3503

inside are fully relaxed to minimize the total energy of the system
until a precision of 10  4 eV is reached. The conjugate gradient
minimization is used for optimization of the atom coordinates
The
until the force acting on each atom is less than 0.02 eV/A.
4s24p1, 2s22p3 and 3d104s1 electrons are taken as the valence
electrons for Ga, N and Cu atoms, respectively.
Fig. 1 shows the initial geometric structures of Cun nanowires
encapsulated into armchair (8,8) GaNNT from the cross section
views of (a) Cu5@(8,8), (b) Cu9@(8,8) and (c) Cu13@(8,8), in which
the gray, blue and orange balls denote Ga, N and Cu atoms, and
the big and small balls denote the atoms on the adjacent A layer
and B layers, respectively. The numbers m on the orange balls in
(a)(c) denote the mth Cu shell in the nanowires. The (8,8) GaNNT
is chosen here since its eightfold rotation symmetry about its axis
is easy to match with the four-fold rotation symmetry of Cu
nanowire. Considering the lattice mismatch between the (8,8)
GaNNT and the [0 0 1] oriented Cu nanowires which cut from
bulk face-centered cubic (FCC) Cu along their common axis
direction, we reduce axis direction lattice constant of Cu nanowires from 3.61 to 3.24 A so that the nanotube unit cell in axis
length of 3.24 A contains two adjacent Cu layers (one Cu layer is
coincident with one GaN layer of outside GaNNT). In the cross
section of the Cun@(8,8) (n 5, 9 and 13 is the number of the Cu
atoms contained in one unit cell) combined systems, we still use
the same lattice constant 3.61 A of the bulk FCC Cu for Cu
nanowires. The lattice constant of Cu nanowires along tube axis
which corresponds to
direction is changed from 3.61 to 3.24 A,
about 10% compress strain. Therefore we make a comparison of
the electronic structure of Cu nanowire with and without strain.
Taking Cu5 nanowire as an example, the band structures and total
DOS of nanowire with and without strain have been shown in
Fig. 2. We can nd that the change in electronic structure of the
Cu nanowire is not signicant.

highly desirable to study the structure and electronic properties of

copper nanowires encapsulated into GaNNTs rst. Here we choose
copper nanowires for the following reasons: (1) the completely
lled 3d electron shell of Cu atoms might result in weaker
coupling with the nanotube sheath than the other open-shell
transition metals such as Fe, Co and Ni and (2) Cu has been used
extensively to replace Al as interconnects in ultra-large-scale
integration (ULSI) circuits and micro-electromechanical systems
(MEMS). The obvious advantage for using Cu stems from its lower
resistivity (rCu 1.67 m O cm, rAl 2.66 m O cm) and higher melting point (TCu 1358 K, TAl 933 K) than Al. This can lead to lower
Joule heat and RC delay (R and C represent the resistance and
capacitance associated with interconnect architecture, respectively), which gives Cu the advantage over Al in electromigration
and possibly stress migration as well [31].
In this paper, the structural and electronic properties of Cun
(n 5, 9 and 13) nanowires encapsulated inside armchair (8,8)
GaNNTs have been investigated using the projector-augmentedwave (PAW) potential approach to the density-functional theory
(DFT) within the generalized-gradient approximation (GGA)
implemented in Vienna ab initio simulation package (VASP). The
rest of the paper is organized as follows. Section 2 gives the
details of our DFT calculation method and model of Cun nanowires encapsulated inside the (8,8) GaNNT. In Section 3, we rstly
present the structural optimization results and the formation
energies of Cun@(8,8) combined systems, then the results for
electronic structures mainly include band structures, total density
of states (DOS), and projected densities of states (PDOS), charge
density distribution. Finally, the conclusions of the work are given
in Section 4.

2. Calculation method and model

All the calculations are performed within the DFT using the
plane-wave basis VASP code [3237]. The electronionic core
interaction is represented by the PAW potentials [38], which are
more accurate than the ultrasoft pseudopotentials. To treat
electron exchange and correlation, we chose the PerdewBurke
Ernzerhof [39] formulation of the GGA, which yields the correct
ground-state structure of the combined systems. The cutoff
energy for the plane-waves is chosen to be 400 eV, and the
supercell is large enough to ensure that the vacuum space is
18 A to eliminate the interaction between periodic images. The
Brillouin zone integration is performed within the Gamma centered MonkhorstPack scheme [40] using 1  1  11 k-points. To
avoid the numerical instability due to level crossing and quasidegeneracy near the Fermi level, we use a method of Methfessel
Paxton order N (N 1) with a width of 0.2 eV. Geometric structures of both the pristine nanotube and the nanowire wrapped

3. Results and discussion

The optimized structures are shown in Fig. 3 (a), (b) and (c) for
Cu5@(8,8), Cu9@(8,8) and Cu13@(8,8) combined systems, respectively. For the Cu5@(8,8) and Cu9@(8,8) combined systems, the
initial shapes (quadratic-prismatic Cu wires and cylindrical (8,8)
GaNNTs) are preserved without any visible changes after optimization due to weak interaction between the thin Cu nanowires and
GaNNTs. However, while a thicker Cu13 nanowire is encapsulated in
the (8,8) GaNNT, the strength of both CuN (especially) and CuGa
bondings increases. Therefore, not only a quadratic-like cross-section shape is formed for the nanotube but also a relative rotation
about common axis has taken place for the nanotube with respect to
the nanowire. To investigate the stability of Cun@(8,8) combined
systems, we have estimated the formation energies Eform of the

3
1

Cu5@(8,8)

Cu9@(8,8)

Cu13@(8,8)

Fig. 1. The cross section views for (a) Cu5@(8,8), (b) Cu9@(8,8) and (c) Cu13@(8,8), where the gray, blue and orange balls denote Ga, N and Cu atoms, and the big and small
balls denote the three type atoms on the adjacent layers A and B, respectively. The numbers m on the orange balls denote the mth Cu shell in the nanowires. (For
interpretation of the references to colour in this gure legend, the reader is referred to the web version of this article.)

3504

L.-C. Ma et al. / Physica B 406 (2011) 35023507

c=3.24

2
Energy (eV)

2
En ergy (eV)

c=3.61

0
-2
-4

0
-2
-4

-6

-6

10

20

30

40

10

20

30

40

The Fermi level is set to zero energy

Fig. 2. Band structures (left panels) and total DOS (right panels) of the free-standing Cu5 nanowire with (a) c 3.24 A and (b) c 3.61 A.
and indicated by the horizontal red dashed lines. (For interpretation of the references to colour in this gure legend, the reader is referred to the web version of this article.)

Cu5@(8,8)

Cu9@(8,8)

Cu13@(8,8)

Fig. 3. Optimized structures of (a) Cu5@(8,8), (b) Cu9@(8,8) and (c) Cu13@(8,8) combined systems.

Cun@(8,8) combined systems and the results are 0.04,  0.06 and
0.23 eV for Cu5@(8,8), Cu9@(8,8) and Cu13@(8,8) combined
systems, respectively. Here Eform is dened as
Eform fEGaNNT Cun EGaNNT ECun g=n

where EGaNNT Cun , EGaNNT and ECun represent the total

energies of the Cun@(8,8) combined systems, optimized pristine
(8,8) GaNNT and free-standing Cun nanowires, respectively, and n
is the number of the Cu atoms in per unit cell. The negative
formation energies are obtained for all three Cun@(8,8) combined
systems implying that formation processes of these systems are all
exothermic. However, Kang et al. found that the inserting processes of Fe13 and even Fe9 body-centered cubic (BCC) metallic
nanowires into metallic (8,8) CNT are endothermic [41]. This
suggests the semiconducting GaNNTs are preferred to the CNTs
to shield thicker metal nanowires. For the Cu5@(8,8) and
Cu9@(8,8) combined systems, where the thin nanowires are well
separated from the nanotubes, the formation energies are extremely small, indicating the interactions between nanowire and
nanotube are very weak. So as mentioned above the GaNNT is not
substantially distorted. For the Cu13@(8,8) combined system, the
stronger attraction between Cu atom of the outermost shell and its
nearest neighboring N atom in the same layer A leads to not only a
quadratic-like cross-section shape formed for the outer nanotube
but also a relative rotation about common axis has taken place for
the outer nanotube with respect to the nanowire.
Better insight into the distribution of electrons with energy
and the degree of electronic interaction between Cu nanowire and
GaNNT can be gained from an analysis of band structures and
density of states (DOS). Shown in Fig. 4 are the band structures of
the Cu5@(8,8), Cu9@(8,8), and Cu13@(8,8) combined systems. The
band structures of the pristine (8,8) GaNNT and three freestanding Cu nanowires are also shown for comparison. The G

and Z represent two highly symmetric points in the Brillouin zone

of the supercell, that is (0 0 0) and (0 0 0.5), respectively. The
Fermi level is set to zero energy and indicated by the horizontal
red dashed lines. From Fig. 4 one can see that, the band gap of
about 2 eV shows pristine GaNNT to be semiconductor, whereas
free-standing Cu nanowires show metallic characteristics, since
there are several bands crossing the Fermi level. For the Cu5@(8,8)
and Cu9@(8,8) combined systems, we can see that the band
structures near the Fermi level are nearly a superposition of the
band structures of their components, consistent with the weak
interaction between the outer GaNNTs and the inner Cu nanowires in the above interpretation. Thus, the bands crossing the
Fermi level in the Cu5@(8,8) and Cu9@(8,8) combined systems
originate from the inner Cu nanowires. Furthermore we examine
the distribution of valence charge densities of these two systems
and nd almost no interactions between the Cu and Ga or N
atoms. In the case of Cu13@(8,8) combined system, because the
third shell Cu atoms of the thicker Cu13 nanowire are close to the
tube wall of (8,8) GaNNT and are thus enhanced in the hybridization between p orbitals of the N aotms and d orbitals of Cu atoms,
the band structures of the Cu13@(8,8) combined system are not
simply a superposition of those of their components. This is
similar to the case of potassium iodide (KI) chain intercalated
(10,10) CNT studied theoretically by Yam et al. [42], where the
band structures of the combined system near the Fermi level
alters upon the KI intercalation.
The total density of states (DOS) of Cu5@(8,8), Cu9@(8,8) and
Cu13@(8,8) combined systems are given in Fig. 5(a), (b) and (c),
respectively. The Fermi level is set to zero energy and indicated by
the vertical red dashed lines. Firstly, all three Cun@(8,8) combined
systems have a metallic behavior compared with the semiconductor (8,8) GaNNT as is shown in Fig. 5(d). Secondly, the DOS
value near the Fermi level and the integration area increase for

L.-C. Ma et al. / Physica B 406 (2011) 35023507

Cu5

(8,8)

Cu5@(8,8)

3505

Cu9@(8,8)

Cu9

Cu13

Cu13@(8,8)

Energy (eV)

-2

-4

Fig. 4. Band structures of the pristine (8,8) GaNNT, the free-standing Cu5, Cu9 and Cu13 nanowires, as well as the Cu5@(8,8), Cu9@(8,8) and Cu13@(8,8) combined systems.
The Fermi level is set to zero energy and indicated by the horizontal red dashed lines. (For interpretation of the references to colour in this gure legend, the reader is
referred to the web version of this article.)

Cu9@(8,8)

Cu5@(8,8)

Cu13@(8,8)

(8,8)

DOS (arb.unit)

80
60
40
20
0
-8

-6

-4

-2

6 -8

-6

-4

-2

4
6 -8 -6
Energy (eV)

-4

-2

6 -8

-6

-4

-2

Fig. 5. The total DOS of (a) Cu5@(8,8), (b) Cu9@(8,8), (c) Cu13@(8,8) combined systems and (d) pristine (8,8) GaNNT. The Fermi level is set to zero energy and indicated by
the vertical red dashed lines. (For interpretation of the references to colour in this gure legend, the reader is referred to the web version of this article.)

Cu5@(8,8), Cu9@(8,8) and Cu13@(8,8) combined systems successively due to the increasing number of the metal Cu atoms.
The projected densities of states (PDOS) onto different shell Cu
atoms of the inner wire, onto the Ga and N atoms of the outside
tube are shown in Fig. 6(a), (b) and (c) for Cu5@(8,8), Cu9@(8,8)
and Cu13@(8,8) combined systems, respectively. Following features can be seen by comparing the PDOS of these three systems.
Firstly, the PDOS of the Cu5@(8,8) combined system onto the core
Cu atom (black line) lying on the axis exhibits two well-separated
peaks at two sides of the central two smaller peaks, which
represent the bonding and antibonding d states [43]. These peaks
are broadened with increases the number n of the Cu atoms in per
unit cell due to the enhanced interactions with additional
peripheral Cu atoms. The bonding and antibonding d states are
all located below the Fermi level (vertical dashed line) implying
these two states are fully occupied. Secondly, the separation
between the bonding and antibonding states is reduced as going
from the core Cu atom to the outermost shell Cu atom. This is
because the coordination number is reduced and thus the
hybridization of the d orbitals is weakened as going from the
core Cu atom to the outermost shell Cu atom. So we conclude that
the less the coordination number, the weaker the hybridization
for the d orbitals of the Cu atoms, the shorter the separation
between the bonding and antibonding d states. Thirdly, as can be
seen from the inset gures, for Cu5@(8,8) and Cu9@(8,8) combined systems, the PDOS values near the Fermi level are only
provided by Cu atoms and the contributions from Ga and N atoms
are all zero. This is not the case for the Cu13@(8,8) system, besides
the contributions from the Cu atoms, both Ga and N atoms also

have the small contributions. The properties of this and especially

the coincidence of the highest peaks of N atom and Cu-3 atom at
 2.5 eV in Fig. 6(c) also conrm the strong interaction between
outmost shell Cu-3 atom and its nearest N atom.
It is known that the number of conduction channels for the
ballistic electron transport of metallic nanowires is directly
associated with the number of electron bands crossing the Fermi
level [3]. Hence, the quantum conductance would not be modied
when Cu5 or Cu9 nanowire is lled inside the (8,8) GaNNT to form
nanocable. Moreover, such ballistic quantum conductance is
rather robust and is not easily disrupted by the local structural
defect on the nanowires [3].
The electronic and transport properties of the Cun@(8,8)
combined systems can be assessed further by analyzing the charge
density distribution. Fig. 7(a), (b) and (c) represents the contour
plots of charge density distributions on layer A (upper panels) and
layer B (lower panels) for Cu5@(8,8), Cu9@(8,8) and Cu13@(8,8)
combined systems, respectively. For the Cu5@(8,8) or Cu9@(8,8)
combined system, there is no overlap of the charges between
inner Cu nanowire and outer GaNNT indicating a negligible
interaction between them, so the conduction electrons are localized on the inner Cu wire region. Thus, electron transport will
occur only through the encapsulated Cu nanowire and the inert
outer GaNNT serves well as insulating cable sheath. This feature is
very important for the applications of nanocables in future
nanoscale devices. While for the Cu13@(8,8) combined system,
just as can be seen from Fig. 7(c), a large overlap of the charges
between the outermost shell Cu atoms of the nanowire and their
nearest neighbor N (especially) or Ga atoms of nanotube at the

3506

L.-C. Ma et al. / Physica B 406 (2011) 35023507

Cu5@(8,8)

8
6

0.3

Cu-core
Cu-1
Ga
N

0.2

0.1
0.0

-0.2 -0.1

0.0

0.1

0.2

0
Cu9@(8,8)

PDOS (arb.unit)

8
6

Cu-core
Cu-1
Cu-2
Ga
N

0.3
0.2

0.1
0.0

-0.2 -0.1

0.0

0.1

0.2

0
Cu13@(8,8)

8
6

0.3
0.2

0.1
0.0

-0.2 -0.1

0.0

0.1

0.2

Cu-core
Cu-1
Cu-2
Cu-3
Ga
N

0
-5

-4

-3

-2

-1
Energy (eV)

Fig. 6. The PDOS onto different shell Cu atoms of the inner wire, and Ga and N atoms of the outside tube for (a) Cu5@(8,8), (b) Cu9@(8,8) and (c) Cu13@(8,8) combined systems.
Black, red, blue and dark cyan as well as magenta and dark yellow lines denote the PDOS onto the core, the rst, the second and the third shell Cu atoms of the nanowires as
well as the Ga and N atoms of the nanotubes, respectively. The inset gure is the PDOS near the Fermi level (from  0.2 to 0.2 eV). The vertical black dashed lines denote the
Fermi level shifted to zero energy. (For interpretation of the references to colour in this gure legend, the reader is referred to the web version of this article.)

Cu5@(8,8)

Cu9@(8,8)

Cu13@(8,8)

Fig. 7. Contour plots of charge density distribution on layer A (upper panels) and layer B (lower panels) for (a) Cu5@(8,8), (b) Cu9@(8,8) and (c) Cu13@(8,8) combined
systems, where the gray, blue and orange points represent the Ga, N and Cu atoms. All isodensity curves are drawn with an increment of 0.007 (elections/A 3) from 0.007 to
1 (elections/A 3). (For interpretation of the references to colour in this gure legend, the reader is referred to the web version of this article.)

L.-C. Ma et al. / Physica B 406 (2011) 35023507

Table 1
Charge distributions in pristine (8,8) GaNNT, free-standing Cun nanowires and
Cun@(8,8) combined systems.
Systems

Total

Tube

Wire

(8,8) GaNNT
Cu5 nanowire
Cu9 nanowire
Cu13 nanowire
Cu5@(8,8)
Cu9@(8,8)
Cu13@(8,8)

128
55
99
143
183
227
271

128

128
128
128.54

55
99
143
55
99
142.46

same layer indicates a strong interaction between them and thus

weakens the transport properties of the Cu nanowire.
In order to quantify the charge transfer between Cu nanowire
and GaNNT, we determined the charge distributions based on the
criteria of Bader by decomposing the electron density using a
ner mesh [44]. The charge distributions of the pristine (8,8)
GaNNT, the free-standing Cun nanowires and the Cun@(8,8)
combined systems are shown in Table 1. For the Cu5@(8,8) and
Cu9@(8,8) combined systems, there is no charge transfer between
GaNNT and Cu nanowire, the outer tube and inner wire have the
same amount of charges as those of their pristine counterparts.
But for Cu13@(8,8) combined system there is a small quantity of
electron transfer from the Cu nanowire to the GaNNT, the
numbers of electrons in the inner Cu nanowire are 142.46, while
those of outer GaNNT are increased to 128.54. There are 0.54
electrons per unit cell transferred from Cu13 nanowire to the tube,
especially to the N atoms. As compared to the theoretical studies
of KI chain intercalated (10,10) CNT, where a substantial amount
of electron transfers from the KI chain to the CNT and the
increasing portion of the density is most around the wall of the
tube, the small quantity of electron transfer in Cu13@(8,8)
combined system maybe the result of the complete lled 3d
electron shell of Cu atoms, which result in weaker coupling with
the nanotube sheath.

4. Conclusion
In summary, the structural and electronic properties of Cun
nanowires (n5, 9 and 13) encapsulated into the semiconducting
(8,8) GaNNT have been investigated systematically using the rstprinciples PAW potential within DFT framework under GGA. For
both Cu5@(8,8) and Cu9@(8,8) combined systems, the initial
shapes are preserved without any visible changes after optimization, while for the Cu13@(8,8) combined system not only a
quadraticlike cross-section shape is formed for the nanotube but
also a relative rotation about common axis has taken place for the
nanotube with respect to the nanowire. The negative formation
energies implying the formation processes are all exothermic, but
the extremely small (larger) formation energies indicating that
the interactions between nanowire and nanotube are very weak
(stronger) for the Cu5@(8,8) and Cu9@(8,8) (Cu13@(8,8)) combined
systems (system). For the Cu5@(8,8) and Cu9@(8,8) combined
systems, the band structures are nearly a superposition of the
band structures of their components. Both projected densities of
states (PDOS) and charge density analyses show that in
Cu13@(8,8) combined system the electrons of Ga and N atoms in
outer GaN sheath affect the electron conductance of the encapsulated metallic nanowire. While in Cu9@(8,8) combined system
there is no overlap of the charges between Cu9 nanowire and
GaNNT, the conduction electrons are localized in the inner Cu

3507

wire region, therefore, the electronic transport will occur in the

inner Cu nanowire and the outer GaN nanotube, which only
functions as an insulating sheath. So taking into account the
minimization of the formation energy and wiretube interaction
in the nanocable, we know that both Cu5@(8,8) and Cu9@(8,8)
combined systems are the idea nanocables, which can be applied
to the ULSI circuits and MEMS that demand steady transport of
electrons. But considering the maximal metal lling ratio in
nanotube, we know that the Cu9@(8,8) combined system is toppriority.

Acknowledgments
The authors would like to acknowledge the National Natural
Science Foundation of China (Grant no 51071098) for providing
nancial support for this research.

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