【摘要】 本文采用赝势近似方法和密度泛函理论对GaAs(1 1 1 ) (2× 2 )表面重构进行总能计算 ,比较不同结构模型的结果表明As三聚体吸附模型非常有利于降低表面极性从而形成具有最小能量的稳定表面重构。更多还原

【Abstract】 The (2×2) reconstruction of GaAs(1 1 1)is studied by the calculation of the total energy in the context of density functional theory in the pseudo potential approximation. The results compared with different structural models show that As adatom trimer model obtained by ATLEED is much favourable of reducing surface polarization and making stable reconstrucion with minimum surface energy.更多还原