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Model calculations for small closed‐ring CdS clusters and chemisorption processes by a quantum chemical cluster approach
Author(s) -
Tóth Katalin,
Pakkanen Tapani A.
Publication year - 1993
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540140606
Subject(s) - chemisorption , chemistry , open shell , valence (chemistry) , valence electron , cluster (spacecraft) , atomic physics , electronic structure , atom (system on chip) , adsorption , computational chemistry , molecular physics , electron , quantum mechanics , physics , organic chemistry , computer science , embedded system , programming language
Chemisorption on small, closed‐ring CdS clusters and the electronic structure of the surface were studied using Hartree–Fock valence calculations based upon stepwise density matrix approximations. Detailed valence calculations gave stabilization energies similar to the all‐electron results for the small CdS clusters, verifying our valence method in which the approximations of the density matrices were fitted against the atomic calculations. Chemisorption studies have shown that the 4 d shell relaxation on the Cd atom plays a crucial role even though the 4 d does not participate directly in the substrate–adsorbate bonds. Thus, the CdCl 2 was found unbound to the surface in the case of implicit description of the 4 d orbital of the Cd whereas treating the Cd 4 d orbital explicitly in the variational calculation the CdCl 2 bonds to the surface with the calculated adsorption energy of 107.4 kJ/mol. © 1993 John Wiley & Sons, Inc.