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首页> 外文会议>Thrid Workshop on Nanoscience amp; Nanotechnology: Nanostructured Materials Application and Innovation Transfer Nov 30-Dec 1, 2001 Sofia, Bulgaria >PROGRAM FOR A MODEL GROWTH OF CRYSTALS CONSISTING OF A SMALL NUMBER OF METAL ATOMS
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PROGRAM FOR A MODEL GROWTH OF CRYSTALS CONSISTING OF A SMALL NUMBER OF METAL ATOMS

机译：包含少量金属原子的晶体模型生长的程序

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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.
机译：创建了一个程序，用于通过连续添加单个原子来模拟小（最多999个原子）晶体的生长（或过度生长）过程的程序。小晶体可以具有简单的立方，体心立方，面心立方或其他类型的晶格。该程序计算所研究晶体的结合能。在这项工作中，使用了两种不同的计算方法-简单的Hueckel方法和加法。计算方法可以轻松更改。该程序是用FORTRAN 77编写的。该程序的一些可行性已被证明可以用于研究含2至64个原子的简单立方晶体在能量上最有利的逐原子生长。模型研究使用了两种不同的增长模式“慢速”和“快速”。

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