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  4. № 06 2003
  5. P. 118

Computer modeling of intercalated atoms with layered matrix with pseudopotentials method

V.Kartuzov,
 
D.Zakarian,
 
K.Iefimova,
 
L.Kulikov,
 
A. Semenov-Kobzar
 

I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Omeliana Pritsaka str.,3, Kyiv, 03142, Ukraine
Mathematical Models and Computing Experiment in Material Science - Kiev: Frantsevich Institute for Problems of Materials Science NASU, 2003, #06
http://www.materials.kiev.ua/article/1

Abstract

Method of modeling of interatomic interaction of intercalated hydrogen atoms with layered matrix structure of d-transitional metal dichalcogenides type is proposed. Results of proposed method computer realization are given.


INTERATOMIC INTERACTION, MODELING METHOD