金属表面半禁闭氢原子的特性  

Behavior of Half-Confined Hydrogen Atom at the Metal's Surface

作　　者：尤峻汉[1] 叶忠国[1] 

机构地区：[1]中国科学技术大学天体物理中心

出　　处：《Chinese Journal of Chemical Physics》1989年第1期23-30,共8页化学物理学报（英文）

摘　　要：本文在合理的半禁闭近似下,对金属表面空位中的杂质原子(氢)的基态波函数和基态能量做了定量的理论计算。不同于自由氢原子,表面半禁闭氢原子的基态波函数不再具有球对称性,因而形成一个垂直表面并指向固体的非零电矩P。且基态能量E>-13.6cV,这两个特点增大了作为杂质的表面(不成键)氢原子的化学活性。A half-confinement model for the impurity atom trapped in a vacancy at metal's surface is introduced. Under this model, the theoretical feature of a hydrogen atom confined in a vacancy at the metal's surface is discussed. The Schrodinger equation for the hydrogen atom hall-con- fined by an upward opened peraboloidal wall is solved exactly using parabolic coordinats. The functional relationships between the aize of vacancy, the ground state wave function and the ground state energy of a half-confined hydrogn atom is found. Differing from the free hydrogen atom, the ground state wave function of half-confined one is no longer spherically symmetric and it's electron cloud has greatly expanded in the direction out of surface vertically, so that there exists an electric dipole P which points vertically to the surface. Bcsides, the energy of ground state is also changed, E>-13.6ev. These properties increase the chemical activity of the hydrogen atom at the metal's surface, thus appreciably affecting the properties of metal's surface.

关 键 词：金属 表面性质 氢原子 

分 类 号：TG111.2[金属学及工艺—物理冶金]