Ab initio calculation of the geometric, electronic and magnetic properties of neutral and anionic AunPd (n = 1-9) clusters

Molecular Physics

Volumn 109, Issue 11, 2011, Pages 1485-1494

  Ai Jie, Mao ^a   Xiao Yu, Kuang ^a,b   Gang, Chen ^a   Ya Ru, Zhao ^a   Yan Fang, Li ^a   Peng, Lu ^a   Chi, Zhang ^c  

^a SICHUAN UNIVERSITY   (China)

^b INTERNATIONAL CENTRE FOR MATERIALS PHYSICS   (China)

^c Sichuan Tianyi University   (China)

Author keywords

density function method; geometrical configuration; neutral and anionic AunPd clusters

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO METHOD; ANIONIC CLUSTERS; CLUSTER SIZES; DENSITY FUNCTION METHODS; DEPENDENT RELATIONSHIP; DISSOCIATION ENERGIES; ELECTRONIC AND MAGNETIC PROPERTIES; GEOMETRIC STRUCTURE; GEOMETRICAL CONFIGURATIONS; HOMO-LUMO ENERGY GAP; LOCAL MAGNETIC MOMENTS; LOWEST ENERGY STRUCTURE; MAGNETIC EFFECTS; NATURAL POPULATION ANALYSIS; NEUTRAL AND ANIONIC AUNPD CLUSTERS; PD ATOMS; PD CLUSTERS; RELATIVE STABILITIES; SECOND ORDERS; SEQUENTIAL TRANSFER; THREE-DIMENSIONAL STRUCTURE;

ATOMS; BINDING ENERGY; CALCULATIONS; CLUSTER ANALYSIS; GEOMETRY; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; PROBABILITY DENSITY FUNCTION; THREE DIMENSIONAL;

DENSITY FUNCTIONAL THEORY;

EID: 79958153843     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2011.565731     Document Type: Article

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