催化学报

催化学报 ›› 2010, Vol. 31 ›› Issue (7): 739-746.

• 研究论文 • 上一篇    下一篇

钼硫碘纳米线结构特性和化学改性的理论研究

温书豪 1, 侯柱锋 2, 刘建勇 1, 何国钟 1   

  1. 1中国科学院大连化学物理研究所分子反应动力学国家重点实验室, 辽宁大连 116023 2复旦大学物理系, 上海 200433
  • 收稿日期:2010-07-25 出版日期:2010-07-25 发布日期:2010-07-25

A Theoretical Investigation of the Structural Properties of Chemically Modified Mo-S-I Nanowires

WEN Shuhao1, HOU Zhufeng2,#, LIU Jianyong1,*, He Guozhong1   

  1. 1State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, Liaoning, China 2Department of Physics, Fudan University, Shanghai 200433, China
  • Received:2010-07-25 Online:2010-07-25 Published:2010-07-25

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被引次数

1

摘要： 采用第一性原理密度泛函理论研究了纳米线结构的钼硫碘材料. 结构的理论模拟结果显示, 钼硫碘纳米线机械性能很高, 且其形变过程中显示出一种特殊的磁滞现象. 形成能、投影态密度以及电荷密度的计算结果显示, 使用电负性接近硫的碳元素可对钼硫碘纳米线化学改性同时不失去其良好的结构性能和电子性能. 该结果为化学改性钼硫碘纳米线材料应用于催化提供了依据. 这些钼硫碘纳米线材料将在纳米电子学、纳米机械学、催化、纳米限域等研究中有潜在应用.

关键词: 钼硫碘纳米线, 密度泛函理论, 结构特性, 化学改性, 投影态密度, 电荷密度

Abstract: 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, nanoelectromechanical, catalysis, and nano-confinement investigations.

Key words: MoSI nanowire, density functional theory, structural property, chemical modification, projected density of state, charge density