Computer modeling of intercalated atoms with layered matrix with pseudopotentials method

    
A. Semenov-Kobzar
 

I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Krzhizhanovsky 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