TY - JOUR
T1 - Structure and thermophysical properties of single-wall Si nanotubes
AU - Wang, Xinwei
AU - Huang, Zhen
AU - Wang, Tao
AU - Tang, Yuk Wai
AU - Zeng, Xiao Cheng
N1 - Funding Information:
Support for this work from NSF (CMS: 0457471), Nebraska Research Initiative, and Layman Award of the University of Nebraska—Lincoln is gratefully acknowledged.
PY - 2008/6/1
Y1 - 2008/6/1
N2 - In this work, molecular dynamics (MD) simulation based on the environment-dependent interatomic potential is carried out to explore the structure, atomic energy distribution, and thermophysical properties of single-wall Si nanotubes (SWSNTs). The unique structure of SWSNTs leads to a wider range energy distribution than crystal Si (c-Si), and results in a bond order in the range of 4.8-5. The thermal conductivity of SWSNTs is much smaller than that of bulk Si, and shows significantly slower change with their characteristic size than that of Si films. Out of the three types of SWSNTs studied in this work, pentagonal SWSNTs have the highest thermal conductivity while hexagonal SWSNTs have the lowest one. The specific heat of SWSNTs is a little larger than that of bulk c-Si. Pentagonal and hexagonal SWSNTs have close specific heats, which are a little larger than that of rectangular SWSNTs.
AB - In this work, molecular dynamics (MD) simulation based on the environment-dependent interatomic potential is carried out to explore the structure, atomic energy distribution, and thermophysical properties of single-wall Si nanotubes (SWSNTs). The unique structure of SWSNTs leads to a wider range energy distribution than crystal Si (c-Si), and results in a bond order in the range of 4.8-5. The thermal conductivity of SWSNTs is much smaller than that of bulk Si, and shows significantly slower change with their characteristic size than that of Si films. Out of the three types of SWSNTs studied in this work, pentagonal SWSNTs have the highest thermal conductivity while hexagonal SWSNTs have the lowest one. The specific heat of SWSNTs is a little larger than that of bulk c-Si. Pentagonal and hexagonal SWSNTs have close specific heats, which are a little larger than that of rectangular SWSNTs.
KW - Atomic energy distribution
KW - Si nanotubes
KW - Specific heat
KW - Thermal conductivity
UR - http://www.scopus.com/inward/record.url?scp=41949113521&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=41949113521&partnerID=8YFLogxK
U2 - 10.1016/j.physb.2007.11.016
DO - 10.1016/j.physb.2007.11.016
M3 - Article
AN - SCOPUS:41949113521
VL - 403
SP - 2021
EP - 2028
JO - Physica B: Condensed Matter
JF - Physica B: Condensed Matter
SN - 0921-4526
IS - 12
ER -