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通过基于密度泛函理论的第一性原理方法对铍自由表面的电子结构及表面原子氢的吸附能作了详细计算,给出Be(0001)薄膜的电子结构、表面能、电子功函数、层间弛豫等物理量随厚度变化关系,同时讨论了原子氢在Be(0001)表面的吸附性质,给出了吸附能及局域电子态密度随铍薄膜层厚的变化关系,体现了铍薄膜的量子尺寸效应.
The electronic structure of the free surface of beryllium and the adsorption energy of surface atomic hydrogen were calculated in detail by the first principle method based on density functional theory. The electronic structure, surface energy and electron work function of Be (0001) The relationship between the physical properties of the beryllium film and the thickness of the beryllium thin film is discussed. The adsorption properties of atomic hydrogen on the Be (0001) surface are also discussed. Quantum size effect.