摘要
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.
用量子化学从头算方法,分别以原子簇Cu5、Al4、Al10模拟Cu(100)和Al(111)表面,在不同基组水平上,计算了水在两种金属表面上倾斜吸附的势能面,结果表明:当计算基组中不含氧原子的d轨道时,得到水分子在金属表面垂直吸附的构型,这与实验结果不符;当水中氧原子加极化函数时,水分子倾斜吸附时能量较低,得到与实验相符的吸附构型.这说明水中氧原子d轨道在计算中起着关键作用,在成健过程中有着重要影响.
基金
国家自然科学基金(批准号:29673026)资助课题
