中国物理B ›› 2013, Vol. 22 ›› Issue (5): 53403-053403.doi: 10.1088/1674-1056/22/5/053403

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

First-principles study of electronic properties of interfacial atoms in metal-metal contact electrification

张远月, 邵天敏, 苏康   

  1. State Key Laboratory of Tribology, Tsinghua University, Beijing 100084, China
  • 收稿日期:2012-10-22 修回日期:2012-12-07 出版日期:2013-04-01 发布日期:2013-04-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 50823003 and 90923018).

First-principles study of electronic properties of interfacial atoms in metal-metal contact electrification

Zhang Yuan-Yue (张远月), Shao Tian-Min (邵天敏), Su Kang (苏康)   

  1. State Key Laboratory of Tribology, Tsinghua University, Beijing 100084, China
  • Received:2012-10-22 Revised:2012-12-07 Online:2013-04-01 Published:2013-04-01
  • Contact: Shao Tian-Min E-mail:shaotm@tsinghua.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 50823003 and 90923018).

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摘要： The mechanism of contact electrification between metals was studied using the first-principles method, taking the Ag-Fe contact as an example. Charge population, charge density difference, and the orbitals and densities of states (DOS) were calculated to study the electronic properties of the contacting interfacial atoms. Based on the calculation, the amount of contact charge was obtained. The investigation revealed that the electrons near Fermi levels with higher energies transfer between the outermost orbitals (s orbitals for Ag and d orbitals for Fe). Meanwhile, polarized covalent bonds form between the d electrons in the deep energy states. These two effects together lead to an increase of charge magnitude at the interface. Also, the electrons responsible for electrification can be determined by their energies and orbitals.

关键词: contact electrification, first-principles calculations, charge transfer, metal-metal contact

Abstract: The mechanism of contact electrification between metals was studied using the first-principles method, taking the Ag-Fe contact as an example. Charge population, charge density difference, and the orbitals and densities of states (DOS) were calculated to study the electronic properties of the contacting interfacial atoms. Based on the calculation, the amount of contact charge was obtained. The investigation revealed that the electrons near Fermi levels with higher energies transfer between the outermost orbitals (s orbitals for Ag and d orbitals for Fe). Meanwhile, polarized covalent bonds form between the d electrons in the deep energy states. These two effects together lead to an increase of charge magnitude at the interface. Also, the electrons responsible for electrification can be determined by their energies and orbitals.

Key words: contact electrification, first-principles calculations, charge transfer, metal-metal contact

中图分类号:  (Charge transfer)

  • 34.70.+e
73.40.Jn (Metal-to-metal contacts) 31.15.A- (Ab initio calculations)