A theoretical study on the existence and structures of some hypothetical first-row transition-metal M(NCN) compounds

Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences

Volumn 60, Issue 4, 2005, Pages 437-448

  Launay, Maxence ^a   Dronskowski, Richard ^a  

^a RWTH AACHEN UNIVERSITY   (Germany)

Author keywords

Cyanamides Carbodiimides; Density Functional Theory; Geometry Optimization; Light Transition Metals; Phase Prediction

Indexed keywords

DENSITY FUNCTIONAL THEORY; GEOMETRY; METAL HALIDES; PRECIOUS METAL COMPOUNDS; REFRACTORY METAL COMPOUNDS;

CHEMICAL EQUILIBRIUMS; CYANAMIDES/CARBODIIMIDES; EFFECTIVE COORDINATION NUMBERS; FIRST ROW TRANSITION METALS; GEOMETRY OPTIMIZATION; LIGHT TRANSITION METALS; PHASE PREDICTION; TOTAL ENERGY CALCULATION;

TRANSITION METALS;

COBALT; COPPER; CYANAMIDE; HALIDE; IRON; MANGANESE; NICKEL; THIOCYANIC ACID DERIVATIVE; TRANSITION ELEMENT;

ARTICLE; CHEMICAL COMPOSITION; CHEMICAL REACTION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRONICS; ENERGY; ENTHALPY; GEOMETRY; MOLECULAR STABILITY; SYNTHESIS; THEORETICAL STUDY;

EID: 19444373835     PISSN: 09320776     EISSN: None     Source Type: Journal    
DOI: 10.1515/znb-2005-0415     Document Type: Article

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