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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
KeywordMosi Nanowire Density Functional Theory Structural Property Chemical Modification Projected Density Of State Charge Density
Source PublicationCHINESE JOURNAL OF CATALYSIS
2010-07-01
DOI10.1016/S1872-2067(09)60082-6
Volume31Issue:7Pages:739-746
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Applied ; Chemistry, Physical ; Engineering, Chemical
WOS Research AreaChemistry ; Engineering
WOS KeywordTOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; MO6S4.5I4.5 NANOWIRES ; SULFIDE CATALYSTS ; MO6S3I6 NANOWIRES ; COMMON SOLVENTS ; FIELD-EMISSION ; NANOTUBE ROPES ; MOLYBDENUM ; METAL
AbstractMolybdenum-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.
Language英语
WOS IDWOS:000280868900004
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/141862
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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