Electronic structure and geometry optimization of nanoparticles Fe 2C, FeC2, Fe3C, FeC3 and Fe 2C2

Chemical Physics Letters

Volumn 404, Issue 4-6, 2005, Pages 400-408

  Ryzhkov, Mikhail V ^a   Ivanovskii, Alexander L ^a   Delley, Bernard T ^b  

^a INSTITUTE OF SOLID STATE CHEMISTRY   (Russian Federation)

^b PAUL SCHERRER INSTITUTE   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; ELECTRONIC STRUCTURE; GROUND STATE; INTEGRAL EQUATIONS; IRON COMPOUNDS; ISOMERS; PROBABILITY DENSITY FUNCTION;

GEOMETRY OPTIMIZATION; PYRAMIDAL CONFIGURATION; SPIN DENSITIES; THREE-DIMENSIONAL ISOMERS;

NANOSTRUCTURED MATERIALS;

CARBON; IRON DERIVATIVE;

ANALYTIC METHOD; ARTICLE; BINDING KINETICS; DENSITY FUNCTIONAL THEORY; GEOMETRY; ISOMER; MATHEMATICAL COMPUTING; NANOPARTICLE;

EID: 14844320830     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.01.114     Document Type: Article

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