An all-electron density functional theory study of the structure and properties of the neutral and singly charged M12 and M13 clusters: M Sc-Zn

Journal of Chemical Physics

Volumn 138, Issue 16, 2013, Pages

  Gutsev, G L ^a   Weatherford, C W ^a   Belay, K G ^a   Ramachandran, B R ^b   Jena, P ^c  

^a FLORIDA A AND M UNIVERSITY   (United States)

^b Bogard Hall M116A   (United States)

^c VIRGINIA COMMONWEALTH UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY STUDIES; ELECTRONIC AND GEOMETRICAL STRUCTURE; GENERALIZED GRADIENT APPROXIMATIONS; NEGATIVELY CHARGED; POSITIVELY CHARGED IONS; SPIN MAGNETIC MOMENTS; STRUCTURE AND PROPERTIES; VERTICAL ELECTRON DETACHMENT ENERGIES;

CARRIER CONCENTRATION; COBALT; COBALT COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELECTRON DENSITY MEASUREMENT; MAGNETIC MOMENTS; MANGANESE; NEGATIVE IONS; NICKEL; SCANDIUM COMPOUNDS; ZINC;

MANGANESE COMPOUNDS;

HEAVY METAL;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY;

METALS, HEAVY; MOLECULAR STRUCTURE; QUANTUM THEORY;

EID: 84877268858     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4799917     Document Type: Article

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163. 13) containing the short outputs of all 60 lowest total energy states shown in the figures. Each output provides optimized coordinates, harmonic frequencies, NAO populations, and total energies.