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    
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.
T S Chwee; M B Sullivan
Related Documents :
22051676 - Room temperature coherent control of defect spin qubits in silicon carbide.
22962776 - Few-layer graphene direct deposition on ni and cu foil by cold-wall chemical vapor depo...
24787446 - Nearly perfect spin filter, spin valve and negative differential resistance effects in ...
23419536 - Uptake, retention and internalization of quantum dots in daphnia is influenced by parti...
20628216 - [measurement of effective energy and entrance surface dose using fluorescent glass dosi...
20482976 - Preparation of magnetic silica nanoparticle-supported iron tetra-carboxyl phthalocyanin...
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    
Institute of High Performance Computing, Agency for Science, Research and Technology (A∗STAR), 1 Fusionopolis Way, Singapore 138632, Singapore.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

Previous Document:  A periodic charge-dipole electrostatic model: Parametrization for silver slabs.
Next Document:  Colloidal cluster crystallization dynamics.