Article ID Journal Published Year Pages File Type
5383320 Chemical Physics Letters 2012 7 Pages PDF
Abstract
► The chemical bonding analysis of CO on Pt by using B3LYP and BMK method. ► The π interaction is reduced for BMK method. ► The σ-repulsion is reduced for the CO adsorption on top site for BMK method. ► The σ-repulsion is enhanced for CO adsorption on fcc and hcp sites for BMK method.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
The B3LYP and BMK studies of CO adsorption on Pt(1 1 1): An insight through the chemical bonding analysis
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