In the present paper we give a detailed report on the results of our first-principles investigations of Ar adsorptions at the four high symmetry sites on M （111） （M =Pd, Pt, Cu, and Rh） surfaces. Our studies indic...In the present paper we give a detailed report on the results of our first-principles investigations of Ar adsorptions at the four high symmetry sites on M （111） （M =Pd, Pt, Cu, and Rh） surfaces. Our studies indicate that the most stable adsorption sites of Ar on Pd （111） and Pt （111） surfaces are found to be the fcc-hollow sites. However, for Ar adsorptions on Cu （111） and Rh （111） surfaces, the most favorable site is the on-top site. The density of states （DOS） is analyzed for Ar adsorption on M （111） surfaces, and it is concluded that the adsorption behavior is dominated by the interaction between 3s, 3p orbits of Ar atoms and the d orbit of the base metal atoms.展开更多
We investigate the adsorptions of Ar on Al （111） and Ir （111） surfaces at the four high symmetry sites, i.e., top, bridge, fcc- and hcp-hollow sites at the coverage of 0.25 monolayer （ML） using the density funct...We investigate the adsorptions of Ar on Al （111） and Ir （111） surfaces at the four high symmetry sites, i.e., top, bridge, fcc- and hcp-hollow sites at the coverage of 0.25 monolayer （ML） using the density functional theory within the generalized gradient approximation of Perdew, Burke and Ernzerhof functions. The geometric structures, the binding energies, the electronic properties of argon atoms adsorbed on Al （111） and Ir （111） surfaces, the difference in electron density between on the Al （111） surface and on the Ir （111） surface and the total density of states are calculated. Our studies indicate that the most stable adsorption site of Ar on the Al （111） surface is found to be the fcc-hollow site for the （2 x 2） structure. The corresponding binding energy of an argon atom at this site is 0.538 eV/Ar atom at a coverage of 0.25 ML. For the Ar adsorption on Ir （111） surface at the same coverage, the most favourable site is the hcp-hollow site, with a corresponding binding energy of 0.493 eV. The total density of states （TDOS） is analysed for Ar adsorption on Al （111） surface and it is concluded that the adsorption behaviour is dominated by the interaction between 3s, 3p orbits of Ar atom and the 3p orbit of the base Al metal and the formation of sp hybrid orbital. For Ar adsorption on Ir （111） surface, the conclusion is that the main interaction in the process of Ar adsorption on Ir （111） surface comes from the 3s and 3p orbits of argon atom and 5d orbit of Ir atom.展开更多
基金supported by the National Natural Science Foundation of China (Grant No. 11074176)the National Natural Science Foundation of China (Grant No. 10976019)the Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20100181110080)
文摘In the present paper we give a detailed report on the results of our first-principles investigations of Ar adsorptions at the four high symmetry sites on M （111） （M =Pd, Pt, Cu, and Rh） surfaces. Our studies indicate that the most stable adsorption sites of Ar on Pd （111） and Pt （111） surfaces are found to be the fcc-hollow sites. However, for Ar adsorptions on Cu （111） and Rh （111） surfaces, the most favorable site is the on-top site. The density of states （DOS） is analyzed for Ar adsorption on M （111） surfaces, and it is concluded that the adsorption behavior is dominated by the interaction between 3s, 3p orbits of Ar atoms and the d orbit of the base metal atoms.
基金supported by the National Natural Science Foundation of China (Grant No.11074176 and 10976019)the Doctoral Program of Higher Education of China (Grant No.20100181110080)
文摘We investigate the adsorptions of Ar on Al （111） and Ir （111） surfaces at the four high symmetry sites, i.e., top, bridge, fcc- and hcp-hollow sites at the coverage of 0.25 monolayer （ML） using the density functional theory within the generalized gradient approximation of Perdew, Burke and Ernzerhof functions. The geometric structures, the binding energies, the electronic properties of argon atoms adsorbed on Al （111） and Ir （111） surfaces, the difference in electron density between on the Al （111） surface and on the Ir （111） surface and the total density of states are calculated. Our studies indicate that the most stable adsorption site of Ar on the Al （111） surface is found to be the fcc-hollow site for the （2 x 2） structure. The corresponding binding energy of an argon atom at this site is 0.538 eV/Ar atom at a coverage of 0.25 ML. For the Ar adsorption on Ir （111） surface at the same coverage, the most favourable site is the hcp-hollow site, with a corresponding binding energy of 0.493 eV. The total density of states （TDOS） is analysed for Ar adsorption on Al （111） surface and it is concluded that the adsorption behaviour is dominated by the interaction between 3s, 3p orbits of Ar atom and the 3p orbit of the base Al metal and the formation of sp hybrid orbital. For Ar adsorption on Ir （111） surface, the conclusion is that the main interaction in the process of Ar adsorption on Ir （111） surface comes from the 3s and 3p orbits of argon atom and 5d orbit of Ir atom.
