中等尺寸磷团簇P_n(n=21-29)基态结构的遗传算法搜索

Genetic algorithm search for the ground state structures of medium-sized phosphorus clusters P_n(n = 21-29)

应用遗传算法结合第一性原理密度泛函理论,对中等尺寸的磷团簇体系P_n(n=21-29)做了全局搜索,研究其基态结构和电子性质.研究结果显示中等尺寸磷团簇的结构较为复杂,整体结构为管状链式结构,绝大部分没有对称性或对称性很低.团簇体系的二阶能量差分和HOMO-LUMO能隙都存在奇偶振荡,其中偶数尺寸的磷团簇要比奇数尺寸具有相对更高的稳定性.

We use genetic algorithm combined with density functional theory to study the phosphorus clusters with size of n=21-29. Their ground state structures are obtained and the electronic properties are discussed. The results show that the structures of the phosphorus clusters with medium size are very complicated. They mostly exhibit tubular chain-like structures without symmetry. The second differences of energy and HOMO-LUMO gaps show size-dependent even-odd oscillation. The even-sized P clusters are relatively more stable than the odd-sized ones.