CAJ | 학술논문

介绍了分子动力学的基本原理和计算过程，模拟了Au19团簇从类固相到类液相的相变过程．将所得的数据绘制成图线，并进行了分析与讨论，结果发现Au19这种不规则的非晶团簇的熔化过程是分步完成的：首先是外层某些不稳定原子开始熔化，其次是其他外层原子也随能量的升高熔化，最后是随能量的不断升高，中心原子也完成了熔化过程，整个体系完成从类固相到类液相的相变过程．由此可以看出，Au19的熔化过程是分步完成的，有别于晶体团簇和其他结构规则的非晶团簇，是一个比较特殊的过程．
개소료분자동역학적기본원리화계산과정，모의료Au19단족종류고상도류액상적상변과정．장소득적수거회제성도선，병진행료분석여토론，결과발현Au19저충불규칙적비정단족적용화과정시분보완성적：수선시외층모사불은정원자개시용화，기차시기타외층원자야수능량적승고용화，최후시수능량적불단승고，중심원자야완성료용화과정，정개체계완성종류고상도류액상적상변과정．유차가이간출，Au19적용화과정시분보완성적，유별우정체단족화기타결구규칙적비정단족，시일개비교특수적과정．
In this paper,elementary principles and calculating process of molecular dynamics are introduced. Phase change from solid-like phase to liquid-like phase of cluster of Au19 is analyzed. The curves are made according to the data from experiments. After analyzing and discussion,we find out that the melting process of this irregular amorphous cluster is completed through several steps. At first,some unstable atoms in external shell begin to melt. Secondly,other atoms in external shell are melted with the arising of energy. At last,with the deeply arising of energy ,the central atom completes the melting process as well. Then the whole system finishes phase change from solid-like phase to liquid-like phase. Therefore we can find that the fusion process of Au19 is accomplished through several steps separated from crystal cluster and other amorphous cluster. It is a very particular process.