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	Geometry and electronic stability of tungsten encapsulated silicon nanotubes
	Qi Peng ; Jiang Shen ; Nan-Xian Chen
	2010-10-12 ; 2010-10-12
关键词	Theoretical or Mathematical/ binding energy density functional theory elemental semiconductors gradient methods semiconductor nanotubes silicon tungsten/ tungsten encapsulated silicon nanotubes density functional theory generalized gradient approximation hexagonal prism nanotubes metal encapsulated silicon nanotubes odd-even oscillation behavior nanowire structures total binding energy electronic stability W-Si/ A7125R Electronic structure of crystalline elemental semiconductors A6146 Structure of solid clusters, nanoparticles, nanotubes and nanostructured materials A7115M Density functional theory, local density approximation (condensed matter electronic structure) A7320D Electron states in low-dimensional structures/ W-Si/int Si/int W/int Si/el W/el
中文摘要	Density functional theory involving generalized gradient approximation (both PW91 and BLYP level calculations are considered and compared) correlation functional is used to investigate the stability of W encapsulated W/sub n/@Si/sub 6n+6/ (n=1-6) hexagonal prism (HP) nanotubes and W/sub n/@Si/sub 8n+4/ (n=1-6) AB/sub 2/ type nanotubes. We found that the stability of HP type metal encapsulated silicon nanotubes (MESNTs) exhibits odd-even (O-E) oscillation behavior versus the cluster size which has been proven by the O-E oscillation pattern of the formation energy and the embedded energy. The strong interaction between W and W atoms made W/sub 3/@Si/sub 24/ HP type nanotube unstable and we explained why Hiura et al. [Phys. Rev Lett. 86, 1733 (2001)] did not observe clusters bigger than W/sub 2/@Si/sub 18/ in their experiment. After that, we proposed a new kind of AB/sub 2/ type MESNT in which the strong interaction between W and W atoms has been eliminated effectively, and it might be connected to form longer nanowire structures. Big distortions appeared for both type structures after reoptimized at BLYP level (the initial structures were chosen as those optimized at PW91 level theory) calculation. Metallic character of these two types of MESNTs has been identified and AB/sub 2/-MESNTs were found to be more stable than HP type MESNTs by comparing their linearly fitted total binding energy at BLYP level theory.
语种	英语
出版者	American Institute of Physics ; USA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/81662]
专题	清华大学
推荐引用方式 GB/T 7714	Qi Peng,Jiang Shen,Nan-Xian Chen. Geometry and electronic stability of tungsten encapsulated silicon nanotubes[J],2010, 2010.
APA	Qi Peng,Jiang Shen,&Nan-Xian Chen.(2010).Geometry and electronic stability of tungsten encapsulated silicon nanotubes..
MLA	Qi Peng,et al."Geometry and electronic stability of tungsten encapsulated silicon nanotubes".(2010).

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