定域密度泛函理论对金刚石(100)面再构的研究

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

用定域密度泛函理论和数值基的方法,进行电荷自洽的总能计算。采用一个集团模型(C_(49)H_(36))模拟C(100)表面,研究其再构的情况。根据表面原子上受力的计算,得到优化的表面碳原子的几何结构、表面碳原子成对二聚化的成键性质、优化键长(1.415),以及相应的电子能态结构、表面态的分布等性质。

The reconstruction of diamond C(100) surface is studied with local density functional theory and extended numerical basis set. A cluster C48Hse 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 A. The nature of the bonding and the corresponding electronic structures, especially the distribution of surface states, are investigated and discussed.