A Theoretical Investigation of the Structural Properties of Chemically Modified Mo-S-I Nanowires
文献类型：期刊论文
| 作者 | Wen Shuhao1; Hou Zhufeng2; Liu Jianyong1; He Guozhong1 |
| 刊名 | chinese journal of catalysis
 |
| 出版日期 | 2010-07-01 |
| 卷号 | 31期号:7页码:739-746 |
| 关键词 | MoSI nanowire density functional theory structural property chemical modification projected density of state charge density |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000280868900004 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/141862]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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