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摘要
NO molecule adsorption on (010) surface of gold selenide (AuSe) has been studied with a periodic slab model by means of the GGA-PW91 exchange-correlation functional within the framework of density functional theory (DFT). Four different on-top adsorption sites Au(1), Au(2), Se(1) and Se(2) were considered for alpha-AuSe and three on-top adsorption sites Au(I), Au(2) and Se(l) for beta-AuSe. N-end and O-end adsorptions of NO were investigated for the above sites. The results show that N-end adsorptions are preferred for alpha- and beta-AuSe and O-end adsorptions are not feasible and thought as physisorption with the weak adsorption energies from 6.0 to 10.8 kJ/mol. For the N-end adsorptions on a- and beta-AuSe (010) surfaces, Au(2) sites are most favorable with the adsorption energies 89.0 and 78.0 kJ/mol for alpha- and beta-AuSe, respectively. However, the adsorptions at An I sites are very weak with the adsorption energies of 27.8 and 7.5 kJ/mol, respectively. In case of the adsorption of N-down orientations of NO at Se sites for a- and beta-AuSe (010) surfaces, the adsorption activities of Sc(1) and Se(2) sites on the a-AuSe (010) surface and Se(l) site on the beta-AuSe (010) surface are almost the same with the adsorption energies 51.2, 52.7 and 49.2 kJ/mol. The geometric optimizations for adsorption configurations were calculated along with accounting for stretching frequency and density of states in our work.
