A STUDY ON THE RECONSTRUCTION OF DIAMOND(100) SURFACE WITH LOCAL DENSITY FUNCIONAL THEORY
定域密度泛函理论对金刚石(100)面再构的研究

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.