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Quantum-chemical research of relation cation of calcium with the surface of graphen

Journal: Bulletin of Prydniprovs'ka State Academy of Civil Engineering and Architecture (Vol.2014, No. 11)

Publication Date:

Authors : ; ; ;

Page : 14-21

Keywords : graphen; calcium; катион- π; complexes; DFT;

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Abstract

Research results are presented by the method of functional of closeness of co-operation of cation of calcium with the surface of graphen at the different concentrations of components. It is shown that cooperation comes true on an exchange mechanism and accompanied by the transfer of charge, that not typically for π-complexes ions of intransitive metals. Dependence of energy of connection is set on the concentration of calcium, the possible mechanisms of this effect come into question.

Last modified: 2016-03-02 16:54:32