Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2011-07-17
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
18 pages, 5 figures
Scientific paper
The search or design of silicon nanostructures similar to their carbon analogues has attracted great interest recently. In this work, density functional calculations are performed to systematically study a series of finite and infinite hydrogenated cluster-assembled silicon nanotubes (SiNTs). It is found that stable one-dimensional SiNTs with formula $Si_{m(3k+1)}H_{2m(k+1)}$ can be constructed by proper assembly of hydrogenated fullerene-like silicon clusters $Si_{4m}H_{4m}$. The stability is first demonstrated by the large cohesive energies and HOMO-LUMO gaps. Among all such silicon nanotubes, the ones built from $Si_{20}H_{20}$($m=5$) and $Si_{24}H_{24}$($m=6$) are the most stable due to the silicon bond angles that are most close to the bulk $sp^{3}$ type in these structures. Thermostability analysis further verifies that such tubes may well exist at room temperature. Finally, both finite nanotubes and infinite nanotubes show a large energy gap. A direct-indirect-direct band gap transition has been revealed with the increase of the tube radius. The existence of direct band gap may make them potential building blocks for electronic and optoelectronic devices.
Guo Lingju
Liu Chunsheng
Zeng Zhi
Zheng Xiaohong
Zhou Wanghuai
No associations
LandOfFree
Constructing silicon nanotubes by assembling hydrogenated silicon clusters does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Constructing silicon nanotubes by assembling hydrogenated silicon clusters, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Constructing silicon nanotubes by assembling hydrogenated silicon clusters will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-479007