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A Theoretical Investigation of the Structural Properties of Chemically Modified Mo-S-I Nanowires
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
2010-07-01
DOI10.1016/S1872-2067(09)60082-6
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
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
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.
语种英语
WOS记录号WOS:000280868900004
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141862
专题中国科学院大连化学物理研究所
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
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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.
APA Wen Shuhao,Hou Zhufeng,Liu Jianyong,&He Guozhong.(2010).A Theoretical Investigation of the Structural Properties of Chemically Modified Mo-S-I Nanowires.CHINESE JOURNAL OF CATALYSIS,31(7),739-746.
MLA Wen Shuhao,et al."A Theoretical Investigation of the Structural Properties of Chemically Modified Mo-S-I Nanowires".CHINESE JOURNAL OF CATALYSIS 31.7(2010):739-746.
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