关键词: 生长基元;模拟;氧化锌晶体

Abstract: Growth unit Zn(OH)42- 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.

Key words: Growth unit Zn(OH)42- 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.