From metal cluster to metal nanowire: A topological analysis of electrondensity and band structure calculation

Feng Yin Li, Likey Chen, Chung Yuan Mou, Shie Ming Peng, Yu Wang

研究成果: 雜誌貢獻文章同行評審

5 引文 斯高帕斯(Scopus)

摘要

We investigate a theoretical model of molecular metalwire constructed from linear polynuclear metal complexes. In particular we study the linear Cr n metal complex and Cr molecular metalwire. The electron density distributions of the model nanowire and the linear Crn metal complexes, with n = 3, 5, and 7, are calculated by employing CRYSTAL98 package with topological analysis. The preliminary results indicate that the bonding types between any two neighboring Cr are all the same, namely the polarized open-shell interaction. The pattern of electron density distribution in metal complexes resembles that of the model Cr nanowire as the number of metal ions increases. The conductivity of the model Cr nanowire is also tested by performing the band structure calculation.

原文英語
頁(從 - 到)38-55
頁數18
期刊International journal of molecular sciences
3
發行號1
DOIs
出版狀態已發佈 - 1月 2002
對外發佈

ASJC Scopus subject areas

  • 催化
  • 分子生物學
  • 光譜
  • 電腦科學應用
  • 物理與理論化學
  • 有機化學
  • 無機化學

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