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ABINITIO PERTURBED-CLUSTER STUDY OF CARBON-MONOXIDE ADSORPTION AT A STEPPED LIF(001) SURFACE

PISANI, C; CORA, F; ORLANDO, R; NADA, R; (1993) ABINITIO PERTURBED-CLUSTER STUDY OF CARBON-MONOXIDE ADSORPTION AT A STEPPED LIF(001) SURFACE. SURF SCI , 282 (1-2) 185 - 194.

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Abstract

The perturbed-cluster ab-initio Hartree-Fock approach to the study of local defects in crystals [J. Chem. Phys. 92(1990)7448] is applied to the study of CO adsorption at a stepped LiF(001) surface. The step is simulated by a tablet of four ions superimposed on an infinite LiF(001) monolayer. The geometry of the step is first optimized, and corresponds to an important relaxation of cations and anions of the tablet inwards and outwards, respectively. The equilibrium configuration, adsorption energy and vibrational frequency of CO at a comer of the tablet occupied by a lithium cation are calculated. With respect to adsorption at a perfect (100) face, there is a large increase in interaction energy, especially when adsorption occurs via the oxygen atom. This difference is essentially related to modifications of the electrostatic field experienced by the adsorbed molecule.

Type:Article
Title:ABINITIO PERTURBED-CLUSTER STUDY OF CARBON-MONOXIDE ADSORPTION AT A STEPPED LIF(001) SURFACE
Keywords:INFRARED-SPECTROSCOPY, CRYSTAL-SURFACES, CO ADSORPTION, MGO, CHEMISORPTION, NACL(100), MODEL, IONS
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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