PROGRAM FOR A MODEL GROWTH OF CRYSTALS CONSISTING OF A SMALL NUMBER OF METAL ATOMS

摘要

A Program for modelling the process of growth (or overgrowth) of small (up to 999 atoms) crystals by consecutive addition of individual atoms has been created. The small crystals may have simple cubic, body-centered cubic, face-centered cubic or other type lattices. The Program computes the Binding Energy of the investigated crystals. In this work two different computing methods ― the simple Hueckel method and an additive method have been used. The method of computation may be changed easily. The Program is written in FORTRAN 77. Some of the possibilities of the Program are demonstrated for the study of energetically the most favorable atom-by-atom growth of simple cubic crystals containing 2 to 64 atoms. Two different modes of growth "slow" and "rapid" have been used for the model studies.