Study of 40-atom Pt-Au clusters using a combined empirical potential-density functional approach

Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences

Volumn 467, Issue 2131, 2011, Pages 2004-2019

  Tran, Dung T ^a   Johnston, Roy L ^a  

^a UNIVERSITY OF BIRMINGHAM   (United Kingdom)

Author keywords

Density functional theory; Empirical potential; Pt Au clusters

Indexed keywords

DECAHEDRAL STRUCTURES; DFT CALCULATION; DFT LEVELS; ELECTRONIC SHELLS; EMPIRICAL POTENTIALS; FUNCTIONAL APPROACH; HOMO-LUMO GAPS; LOWER ENERGIES; NOBLE METAL CLUSTERS; PANCAKE STRUCTURE; PT-AU CLUSTERS; REOPTIMIZATION; SMALL GAPS; THEORETICAL STUDY;

ATOMS; DENSITY FUNCTIONAL THEORY; GOLD; PLATINUM; SHELLS (STRUCTURES);

PLATINUM COMPOUNDS;

EID: 79960003828     PISSN: 13645021     EISSN: 14712946     Source Type: Journal    
DOI: 10.1098/rspa.2010.0562     Document Type: Conference Paper

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