氧化锌晶体生长基元模拟(英文)

Growth Unit Simulation of ZnO Crystal

本文利用Hyperchem分子模拟软件对氧化锌晶体生长基元Zn(OH)42-进行了系统的模拟。通过模拟分析生长基元的结合方式,提出了生长基元的结合规律。结果表明:Zn原子数(生长基元)与共用O原子数(O桥)的比例越大所形成的络合物越稳定;当分子中Zn原子和共用O原子比例一定时,羟基数目越少则越稳定。并且通过计算机模拟生长基元直线状结合情况解释了单晶ZnO纳米线状或纳米棒状的结构很难在实验中获得的原因。

Growth unit Zn（OH）4^2- for ZnO crystal was systematically simulated with the Hyperchem molecule simulation software （Hypercube Inc.）. The growth unit connection rule was discussed through analyzing connecting ways of the growth units. The simulation results show that the complex compound will become stabler when the ratio of Zn atom number to O bridge number is larger or when the hydroxyl number is less in the same ratio condition. Further more, the reason why the ZnO single crystal with nanorod or nanowire is difficult to obtain in practice was demonstrated by simulating the linear connection of the growth units.