Open AccessINVESTIGATION OF CO AND NO CHEMISORPTION ON THE Ⅷ GROUP TRANSITION METAL SURFACE BY Xα-DV METHOD(Ⅰ)——ELECTRONIC STRUCTURE OF CHEMISOPTION OF CO ON Rh(111) SURFACE
Author(s) -
陈芸琪,
郑德娟,
曹培林,
吴钺
Publication year - 1985
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.34.1299
Subject(s) - chemisorption , antibonding molecular orbital , atomic physics , molecule , electronic structure , wave function , density of states , valence (chemistry) , materials science , transition metal , charge density , chemistry , adsorption , molecular physics , computational chemistry , physics , condensed matter physics , atomic orbital , quantum mechanics , biochemistry , organic chemistry , catalysis , electron
In this paper, the electronic structure of chemisorption of CO on Rh(lll) surface (θ≤l/3) has been calculated by the method of the self-consistent Hartree-Fock-Slater molecular cluster. The variation of the energy levels and total energy with respect to the vertical distance of the CO molecule above this surface is obtained. The optimized bond distance determined from the total energy curve is 1.85 ?, which is quite close to experimental result 1.95±0.1?. The binding energy is 0.98 eV, which is smaller than the experimental adsorption energy of 1.3 eV. The total density of states with above bond distance is calculated and it is in good agreement with the UPS result considering final state and relaxation effect. The bonding and antibonding character for the CO valence level have also been studied by analysis of the variations of the molecular eigenvalues when the CO molecule approaches the surface. The charge transfer for CO chemisorption on transition metal Rh is investigated through a Milliken population analysis and the analysis of coefficients of cluster wavefunction which is expanded by using CO molecular wavefunction. This charge transfer causes the activation of absorbed CO molecules.