【摘要】 采用EHMO方法计算了氢在GaAs(110)表面的吸附,确定了氢原子在表面的吸附位置.计算结果表明,Ga与As都能吸附氢原子,最稳定的吸附位置在As的悬键位,其次为Ga的悬键位;氢与表面原子形成共价键,键长均约为1.32A|°.当氢原子吸附于As的悬键位时,禁带中出现由As原子及Ga原子引入的表面态.同时计算表明GaAs(110)表面不能吸附分子态的氢,与已知的实验结果相符.更多还原

【Abstract】 By using EHMO method,the adsorption of hydrogen on GaAs (110) surface has beencalculated.The adsorption position of the H atoms has been determined.The results cal-culated show that the most stable positions are on the dangling bonds of surface As atoms,and the next stable positions are on the dangling bonds of surface Ga atoms.The hydrogenatoms form covalent bonds with both surface Ga and As atoms,and both the bond lengthsare 1.32 A approximately.The results also show that when hydrogen atoms are on the Asdangling bonds the surface states due to surface Ga and As atoms will appear within the en-ergy gap. Besides,the results calculated show that hydrogen molecules could not be adsor-bed on GaAs (110) surface which is in agreement with experimental results available.更多还原