Document Detail


Adsorption studies of C(6)H(6) on Cu (111), Ag (111), and Au (111) within dispersion corrected density functional theory.
MedLine Citation:
PMID:  23039606     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
The adsorption energies and changes in surface work functions for benzene on unreconstructed Cu(111), Ag (111), and Au (111) at low coverages have been studied within the framework of dispersion corrected Kohn-Sham density functional theory. Corrections to account for long range dispersive effects between the adsorbate and metal substrate were incorporated via the exchange-hole dipole moment method of Becke and Johnson [J. Chem. Phys. 123, 154101 (2005)]. We show that the dispersion corrected calculations yield significantly improved adsorption energies and work function shifts that are in good agreement with experimental values.
Authors:
T S Chwee; M B Sullivan
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  137     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-08     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  134703     Citation Subset:  IM    
Affiliation:
Institute of High Performance Computing, Agency for Science, Research and Technology (A∗STAR), 1 Fusionopolis Way, Singapore 138632, Singapore.
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