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A STUDY ON THE RECONSTRUCTION OF DIAMOND(100) SURFACE WITH LOCAL DENSITY FUNCIONAL THEORY

YE LING

A STUDY ON THE RECONSTRUCTION OF DIAMOND(100) SURFACE WITH LOCAL DENSITY FUNCIONAL THEORY

YE LING
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  • Received Date:  18 March 1992
  • Published Online:  10 July 2005

A STUDY ON THE RECONSTRUCTION OF DIAMOND(100) SURFACE WITH LOCAL DENSITY FUNCIONAL THEORY

  • 1. 复旦大学物理系,上海200433

Abstract: The reconstruction of diamond C(100) surface is studied with local density functional theory and extended numerical basis set. A cluster C49H36 is adopted to simulate the surface, where H atoms are saturation atoms. According to the calculation of forces exerted on the surface C atoms, an optimized C(100) surface atomic structure is achieved with the surface dimerized bond length, C-C, equals 1.415?. The nature of the bonding and the corresponding electronic structures, especially the distribution of surface states, are investigated and discussed.

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