TY - JOUR
T1 - Structural and electronic properties of conducting Cu nanowire encapsulated in semiconducting zigzag carbon nanotubes
T2 - A first-principles study
AU - Du, Xiu Juan
AU - Chen, Zheng
AU - Zhang, Jing
AU - Yao, Chuan Sheng
AU - Chen, Cheng
AU - Fan, Xiao Li
PY - 2012/5
Y1 - 2012/5
N2 - Under the generalized gradient approximation (GGA), the structural and electronic properties of conducting Cu8 nanowires encapsulated in semiconducting zigzag carbon nanotubes (CNT) have been investigated by using the first-principles projector-augmented wave (PAW) potential within the density function theory (DFT) framework. Among these three Cu8 wire-encapsulated C cables, (11,0) and (13,0) nanocables are formed endothermically, (14,0) nanocable is formed exothermically. Consequently, it is expected that the thicker Cu wire would be pulled spontaneously into wider nanotubes by forces amounting to a fraction of a nanonewton. The high electrical transport behaviors of the Cu8-encapsulated C cables coming only from the Cu8 nanowire indicate the Cu8-encapsulated C cables can be applicable for the ultralarge-scale integration (ULSI) circuits.
AB - Under the generalized gradient approximation (GGA), the structural and electronic properties of conducting Cu8 nanowires encapsulated in semiconducting zigzag carbon nanotubes (CNT) have been investigated by using the first-principles projector-augmented wave (PAW) potential within the density function theory (DFT) framework. Among these three Cu8 wire-encapsulated C cables, (11,0) and (13,0) nanocables are formed endothermically, (14,0) nanocable is formed exothermically. Consequently, it is expected that the thicker Cu wire would be pulled spontaneously into wider nanotubes by forces amounting to a fraction of a nanonewton. The high electrical transport behaviors of the Cu8-encapsulated C cables coming only from the Cu8 nanowire indicate the Cu8-encapsulated C cables can be applicable for the ultralarge-scale integration (ULSI) circuits.
KW - Cu nanowires
KW - Electronic properties
KW - First-principles calculations
KW - Structural properties
KW - Zigzag carbon nanotubes
UR - http://www.scopus.com/inward/record.url?scp=84860251925&partnerID=8YFLogxK
U2 - 10.1002/pssb.201147470
DO - 10.1002/pssb.201147470
M3 - 文章
AN - SCOPUS:84860251925
SN - 0370-1972
VL - 249
SP - 1033
EP - 1038
JO - Physica Status Solidi (B) Basic Research
JF - Physica Status Solidi (B) Basic Research
IS - 5
ER -