Review paper
Density functional theory with nonlocal correlation: A key to the solution of the CO adsorption puzzle
Abstract
We study the chemisorption of CO molecule into sites of different coordination on (111) surfaces of late 4dand 5dtransition metals. In an attempt to solve the well-known CO adsorption puzzle, i.e., discrepancies of adsorption site preferences with experiment which appear in the standard density functional theory calculations, we have applied the relatively new van der Waals-density functional of nonlocal correlation. In all considered...
Paper Details
Title
Density functional theory with nonlocal correlation: A key to the solution of the CO adsorption puzzle
Published Date
Jan 5, 2010
Journal
Volume
81
Issue
4
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