First-principles study of the stability and Jahn-Teller distortion of nickel clusters

Physics Letters, Section A: General, Atomic and Solid State Physics

Volumn 342, Issue 5-6, 2005, Pages 459-467

  Xie, Zun ^a,b   Ma, Qing Min ^b   Liu, Ying ^b,c   Li, You Cheng ^a,b  

^a HEBEI UNIVERSITY OF TECHNOLOGY   (China)

^b HEBEI NORMAL UNIVERSITY   (China)

^c National Key Laboratory for Materials Simulation and Design   (China)

Author keywords

Density functional for molecules; First principles calculations; Jahn Teller distortion

Indexed keywords

BINDING ENERGY; CALCULATIONS; DENSITY FUNCTIONAL THEORY; GROUND STATE; JAHN-TELLER EFFECT; MOLECULES; NICKEL; NICKEL COMPOUNDS;

DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL METHODS; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; GEOMETRIC STRUCTURE; NICKEL CLUSTERS; SECOND DERIVATIVES; STRUCTURAL AND MAGNETIC PROPERTIES;

NITROGEN COMPOUNDS;

NICKEL;

ARTICLE; BINDING AFFINITY; CALCULATION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY; GEOMETRY; MAGNETISM; MOLECULE; QUANTUM CHEMISTRY; STRUCTURE ANALYSIS;

EID: 21344466309     PISSN: 03759601     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physleta.2005.05.067     Document Type: Article

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