2004/07/30 by Michael L. Mayo, Mayo, Michael L., Asok Ray +2
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Chemical and Physical Properties of Materials #Electron and X-Ray Spectroscopy Techniques #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Other Condensed Matter (cond-mat.other) #cond-mat.mtrl-sci #cond-mat.other
paper · pdf · doi:10.48550/arxiv.cond-mat/0407788
45 pages, 5 tables, 39 figures
arxiv created 2004/07/30 · openalex publication_date 2004/07/30 · arxiv updated 2009/12/01 · openalex created_date 2022/09/30 · openalex updated_date 2026/07/28
Ab initio self-consistent total energy calculations using second order\nMoller-Plesset perturbation theory and Hay-Wadt effective core potentials with\nassociated basis sets (HWECP's) for gallium and arsenic have been used to\ninvestigate the chemisorption properties of atomic aluminum on the Ga-rich\nGaAs(100)-(2x1) and beta(4x2) surfaces. Finite sized hydrogen saturated\nclusters with the experimental zinc-blende lattice constant of 5.654 ang. and\nthe energy optimized Ga dimer bond length of 2.758 ang. have been used to model\nthe semiconductor surface. To investigate the effects of the core electrons of\naluminum in the adsorption process, we have represented the Al adatom with both\nHWECP's and an all electron 6-311++G** basis set. Detailed energetics of\nchemisorption on the (100) surface layer including adsorption beneath the\nsurface layer at an interstitial site are investigated. Mulliken population\nanalysis and highest occupied molecular orbital-lowest unoccupied molecular\norbital (HOMO-LUMO) gaps are reported for all considered sites of\nchemisorption.\n