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首页> 外文会议>International Symposium on Magnetic Industry(ISMI'04) amp; International Symposium on Physics and IT Industry(ISPITI'04); 20041004-08; Shenyang(CN) >Theoretical investigation of molecular water adsorption on Al(111) surface
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Theoretical investigation of molecular water adsorption on Al(111) surface

机译：分子水在Al（111）表面吸附的理论研究

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摘要

DV-Xα method is used to theoretically investigate the interaction of water at a low surface coverage with Al(111) surface. Al_(10)(7,3) cluster is adopted to simulate the Al(111) surface. We prefer to study H_2O adsorbing at on-top site of the first layer in Al_(10) cluster. When surface relaxation is taken no account of, water is vertical to the surface and it has two orientations in the process of adsorption. When water is farther from the surface, it is adsorbed with hydrogen atom near the surface, then reaches the optimum structure when oxygen atom near the surface. While in the relaxed cluster, the equilibrium distance of Ai-O varies with the height to the first layer of central aluminum atom (Al_c) on the first layer, the water axis tilted away from the surface normal and the line of H-H is parallel to one of the diagonals of the first layer. Bond order, net charge distributions and DOS (density of states) curves suggest that the bonding between water and aluminum atoms is mainly though 3p, 3d orbits of Al_c atom and 2p orbit in oxygen atom and the transfer of electrons is dominatingly horizontal which illustrate the existing of surface electronic states.
机译：DV-Xα方法用于理论研究低表面覆盖率的水与Al（111）表面的相互作用。采用Al_（10）（7,3）团簇模拟Al（111）表面。我们更喜欢研究H_2O在Al_（10）团簇第一层顶部位置的吸附。如果不考虑表面松弛，则水垂直于表面，并且在吸附过程中有两个方向。当水离表面较远时，它会被表面附近的氢原子吸附，然后当氧原子靠近表面时会达到最佳结构。在松弛簇中，Ai-O的平衡距离随第一层中心铝原子（Al_c）的高度而变化，水轴倾斜远离表面法线，且HH线平行于第一层的对角线之一。键序，净电荷分布和DOS（状态密度）曲线表明，水和铝原子之间的键主要是通过Al_c原子的3p，3d轨道和氧原子中的2p轨道进行的，而电子的传输主要是水平的，这说明了表面电子状态的存在。

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