Electronic structures of gold nanowires

Akira Hasegawa, Kazunari Yoshizawa, Kazuyuki Hirao

研究成果: Contribution to journalArticle

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The electronic properties of the 7-1 structure of a gold nanowire, which is the simplest structure among possible helical multi-shell nanowires, are examined. Density of states (DOS) and crystal orbital overlap population (COOP) analyzes at the extended Hückel level of theory show that the contribution of the inner gold-atom row to the electric conduction and structural strength is small. The outer tube is responsible for both the structural stability and the electric conduction. The gold atoms of the nanowire are charged when the nanowire has an inner row. There is a wavy negative charge distribution in the outer tube when the outer tube has a helical structure.

元の言語英語
ページ(範囲)367-371
ページ数5
ジャーナルChemical Physics Letters
345
発行部数5-6
DOI
出版物ステータス出版済み - 9 21 2001

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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