C.M. Brown, L. Cristofolini, et al.
Chemistry of Materials
Paper
Molecular orbital cluster model study of Cu(001)/Cl
Abstract
The Cl-Cu metal chemisorption is studied using molecular orbital theory. The surface is represented by a Cu cluster. The Cu atoms are described by a relativistic effective core potential having only one (4s1) valence electron. In particular, the Cl-Cu interlayer distance is calculated in order to complement the information obtained from recent LEED and SEXAFS studies and to calibrate the theoretical approach used. © 1984.
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