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根据原子杂化轨道指向与键方向一致的假设,结合原子的电子轨道正交归一性条件,导出了共价半导体表面原子杂化轨道与原子结构位置的关系式。通过对GaAs(111)-2×2真实表面的计算及与较复杂理论的比较,表明这种方法既简单又可靠。
According to the assumption that the direction of orbital hybridization of atoms is consistent with the bond direction, the relationship between the atomic hybrid orbital and atomic structure position of the covalent semiconductor surface is deduced based on the orthogonal orbital normality of the atom. The calculation of the real surface of GaAs (111) -2 × 2 and the comparison with the more complex theory show that the method is simple and reliable.