密度泛函理论的OsS_n(n=1～7)团簇结构与稳定性

The Structures and Stabilities of OsS_n(n=1～7)Clusters Based on Density Functional Theory

为了解决锇掺杂团簇的结构构建与稳定性调控问题,采用密度泛函理论计算方法,优化了OsSn(n=1~7)团簇的几何结构,预测了团簇的基态结构,并对基态结构的平均结合能、二阶差分能、离解能和能隙以及成键特性进行了分析讨论。结果表明,当n≤5时,基态结构都以Os为中心呈发散状结构;n>5后,则以OsS4基态结构为基础,其余S原子以附加环状结构呈现;OsSn(n=1~7)团簇的能量参数均呈先升后降的变化趋势,其中OsS3团簇的能量参数最大,具有最稳定结构。研究结果确定了锇掺杂硫原子团簇的最稳定结构,可为OsSn(n=1~7)团簇的半导体电子材料合成提供优选方案。

： In order to solve the structural construction and stability regulation of osmium doped clusters, the possible geometrical structures and ground state structures of OsS n （ n =1~7） clusters have been founded by using the calculated method of density functional theory （DFT）. The average binding energies, second finite differences, dissociation energy, energy gaps and bonding properties of the ground state structures were studied, respectively. The results show that, when n ≤5, the ground structures were presented as the divergent structure centered on Os; when n 〉5, the clusters were presented in structures based on the OsS 4 ground state structure while the remaining S atoms formed an additional ring. The energy parameters of ground state structures of OsS n （ n =1~7） clusters all tended to increase firstly and then declined. The energy parameter of OsS 3 had the maximum value, indicating that OsS 3 had the most stable structure. The study result has determined the most stable structures of OsS n （ n =1~7） clusters, which provides the optimizing method for synthesizing semiconductor electronic materials of OsS n （ n =1~7） clusters.