国家重点基础研究发展计划(s2006CB806202)

作品数：3被引量：2H指数：1
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相关期刊：《Chinese Physics B》更多>>
相关主题：ELECTRONIC_STRUCTURESGEOMETRICFIRST-PRINCIPLES_CALCULATIONSELECTRONIC_STRUCTUREAB_INITIO_CALCULATION更多>>
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Role of buffer layer in electronic structures of iron phthalocyanine molecules on Au(111)
《Chinese Physics B》2010年第9期25-30,共6页孙家涛 潘理达 胡昊 杜世萱 高鸿钧 
supported by the National Natural Science Foundation of China (Grant No.10774176);the National Basic Research Program of China (Grant Nos.2006CB806202 and 2006CB921305);the Shanghai Supercomputing Center,Chinese Academy of Sciences
We investigate the electronic structures of one and two monolayer iron phthalocyanine （FePc） molecules on Au（111） surfaces. The first monolayer FePc is lying flat on the Au（111） substrate, and the second monolay...
关键词：iron phthalocyanine electronic structure calculations buffer layer 
Effect of strain on geometric and electronic structures of graphene on a Ru(0001) surface被引量：1
《Chinese Physics B》2009年第7期3008-3013,共6页孙家涛 杜世萱 肖文德 胡昊 张余洋 李果 高鸿钧 
Project supported by the National Natural Science Foundation of China (Grant No 10774176);National Basic Research Program of China (Grant Nos 2006CB806202,2006CB921305 and 2006CB929103);the Shanghai Supercomputing Center,Chinese Academy of Sciences,and the Supercomputing Center,Chinese Academy of Sciences
The atomic and electronic structures of a graphene monolayer on a Ru（0001） surface under compressive strain are investigated by using first-principles calculations.Three models of graphene monolayers with different ...
关键词：first-principles calculations GRAPHENE strain electronic structure 
Transport properties of boron nanotubes investigated by ab initio calculation被引量：1
《Chinese Physics B》2009年第6期2502-2507,共6页郭伟 胡亦斌 张余洋 杜世萱 高鸿钧 
Project supported by the National Natural Science Foundation of China (Grant No 10774176);the National Basic Research Program of China (Grant Nos 2006CB806202 and 2006CB921305);the Shanghai Supercomputing Center,Chinese Academyof Sciences
We investigate atomic and electronic structures of boron nanotubes （BNTs） by using the density functional theory （DFT）. The transport properties of BNTs with different diameters and chiralities are studied by the ...
关键词：nonequilibrium Green function transport properties boron nanotubes 
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