Ab initio molecular method is used to theoretically investigate the interactions of waterwith the Cu(100)and Al(111)surface.Cu,,Al,and Al,dusters are used to simulate the differ-ent kinds of surfaces.At different basi...Ab initio molecular method is used to theoretically investigate the interactions of waterwith the Cu(100)and Al(111)surface.Cu,,Al,and Al,dusters are used to simulate the differ-ent kinds of surfaces.At different basis set level of H_O in adsorption system,the potential ener-gy surface of the HOH plane tilted of three systems are calculated.Without consideration of thed orbitals of the oxygen atom,the optimized structure is the water plane normal to the surface.and the H,O tilting of 40°~50°is found to require small amount of energy.When the dorbitals of oxygen atom are taken into account,the calculated structure of adsorbed H,Omonomer with an indined molecular axis such as Cu 50°,Al 40°is in an agreement with exper-imental resuits.The results indicate that the d orbitals of oxygen atom have the critical effed onthe structure of the adsorbed H2O monomer.展开更多
文摘Ab initio molecular method is used to theoretically investigate the interactions of waterwith the Cu(100)and Al(111)surface.Cu,,Al,and Al,dusters are used to simulate the differ-ent kinds of surfaces.At different basis set level of H_O in adsorption system,the potential ener-gy surface of the HOH plane tilted of three systems are calculated.Without consideration of thed orbitals of the oxygen atom,the optimized structure is the water plane normal to the surface.and the H,O tilting of 40°~50°is found to require small amount of energy.When the dorbitals of oxygen atom are taken into account,the calculated structure of adsorbed H,Omonomer with an indined molecular axis such as Cu 50°,Al 40°is in an agreement with exper-imental resuits.The results indicate that the d orbitals of oxygen atom have the critical effed onthe structure of the adsorbed H2O monomer.
