Small Si clusters on surfaces of carbon nanotubes

Journal Article · Sun Jan 01 00:00:00 EST 2006 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.2405133· OSTI ID:931711

Meng, Lijun ^[1]; Zhang, Kaiwang ^[2]; Stocks, George Malcolm ^[3]; Zhong, Jianxin ^[3]

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1. unknown
2. Xiangtan University, Xiangtan Hunan, China
3. ORNL

Structures of small Si clusters, Sin, on surfaces of carbon nanotubes have been studied by molecular dynamics simulation. We show that the lowest-energy structures of Sin are three-dimensional clusters rather than thin Si sheets covering the surface of a nanotube. As n increases from 10 to 30, Sin undergoes structural transitions from a tent-like structure (with nanotube surface as its base) to a cage-like structure (without interior atoms) and further to a spherical compact structure (with interior atoms). Our results are different from the structures of small Si clusters found in a free space without Si-nanotube interaction.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Laboratory Directed Research and Development (LDRD) Program
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 931711
• Journal Information: Journal of Applied Physics, Vol. 100, Issue 12; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
77 NANOSCIENCE AND NANOTECHNOLOGY
CARBON
NANOTUBES
SILICON
MOLECULAR CLUSTERS
SURFACE PROPERTIES
MOLECULAR DYNAMICS METHOD
MORPHOLOGICAL CHANGES
silicon
nanoparticle
carbon nanotube