An effective pseudopotential for modeling gold surface slabs for ab initio simulations

ChemPhysChem

Volumn 6, Issue 9, 2005, Pages 1756-1760

  Rousseau, Roger ^a   Mazzarello, Riccardo ^a,b,c   Scandolo, Sandro ^b,c  

^a SISSA   (Italy)

^b ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

^c DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

Author keywords

Ab initio calculations; Density functional calculations; Gold; Self assembly; Thiolates

Indexed keywords

DENSITY FUNCTIONAL THEORY; GOLD; MOLECULAR DYNAMICS; MOLECULES; SELF ASSEMBLY;

AB INITIO CALCULATIONS; AB INITIO MOLECULAR DYNAMICS SIMULATION; AB INITIO SIMULATIONS; AU(111) SURFACES; LOSS OF ACCURACY; OPTIMIZED STRUCTURES; PSEUDOPOTENTIALS; THIOLATES;

CALCULATIONS;

EID: 24944465987     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200400615     Document Type: Article

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