Journal
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
Volume 26, Issue 6, Pages 542-546Publisher
JOURNAL MATER SCI TECHNOL
DOI: 10.1016/S1005-0302(10)60082-5
Keywords
H-2 nanowires; Density of states; Optical properties
Funding
- National Natural Science Foundation of China [50971081, 50831003, 50871062, 50772061]
- National Basic Research Program of China [2007CB613901]
- National Science Fund for Distinguished Young Scholars [50625101]
- Scientific Research Foundation for Returned Scholars, Ministry of Education of China [JIAO WAI SI LIU2007-1108]
- Natural Science Fund for Distinguished Young Scholars of Shandong, China [JQ200817]
- Natural Science Fund of Shandong Province [ZR2009FM043]
- Ph.D. Dot Programs Foundation of Ministry of Education of China [20090131110025]
- Shandong University [2009JQ014]
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The structures of H-2 nanowires were studied by a geometry optimization method. As the radii of boron nitride (BN) nanotubes increase, the structures of the H-2 nanowires transform from mono-chain to helical and multishell coaxial cylinders. The density of states (DOSs) and optical properties using the density functional theory (DFT) of optimized nanowires were also obtained. From the DOSs, it can be seen the H-2 nanowires are conductive in nano-scale. The DOS curve of the single atomic chain. is quite different from that of the corresponding chain embedded in B-N nanotubes.
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