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题名: A Theoretical Investigation of the Structural Properties of Chemically Modified Mo-S-I Nanowires
作者: Wen Shuhao1;  Hou Zhufeng2;  Liu Jianyong1;  He Guozhong1
关键词: MoSI nanowire ;  density functional theory ;  structural property ;  chemical modification ;  projected density of state ;  charge density
刊名: CHINESE JOURNAL OF CATALYSIS
发表日期: 2010-07-01
DOI: 10.1016/S1872-2067(09)60082-6
卷: 31, 期:7, 页:739-746
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Applied ;  Chemistry, Physical ;  Engineering, Chemical
研究领域[WOS]: Chemistry ;  Engineering
英文摘要: Molybdenum-based materials are good catalysts. The structural properties of a chemically modified MoSI nanowire were investigated by density functional theory calculations. The structural simulation showed that MoSI nanowires have good flexibility and showed hysteresis in its structural evolution. The formation energy, projected density of states, and charge density showed that the chemical modification of MoSI nanowires is possible without losing useful structural and electronic properties useful for applications in catalysis. We suggest potential applications for MoSI nanowire materials in nanoelectronics, nanoelectromcchanical, catalysis, and nano-confinement investigations.
关键词[WOS]: TOTAL-ENERGY CALCULATIONS ;  WAVE BASIS-SET ;  MO6S4.5I4.5 NANOWIRES ;  SULFIDE CATALYSTS ;  MO6S3I6 NANOWIRES ;  COMMON SOLVENTS ;  FIELD-EMISSION ;  NANOTUBE ROPES ;  MOLYBDENUM ;  METAL
语种: 英语
WOS记录号: WOS:000280868900004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141862
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
2.Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China

Recommended Citation:
Wen Shuhao,Hou Zhufeng,Liu Jianyong,et al. A Theoretical Investigation of the Structural Properties of Chemically Modified Mo-S-I Nanowires[J]. CHINESE JOURNAL OF CATALYSIS,2010,31(7):739-746.
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