硫团簇S_n(n=2～8)结构的朗之万分子动力学计算(英文)

Structures of Small Sulfur Clusters S_n(n=2～8) from Langevin Molecular Dynamics Methods

引入第一原理密度泛函理论,即赝势密度泛函在实空间的有限差分方法和朗之万分子动力学退火技术,对硫团簇Sn(n=2～8)的结构等进行了计算.结果表明,S3,S4,S5,S6,S7和S8的结构对应为C2v,D2h,信封式Cs,D3d(或船式C2v),椅式Cs和D4d的对称结构,其结构参数与有实验数据的S2和S6-8吻合较好.从平均原子结合能看,原子数目越多,硫团簇越为稳定.

A first principles density functional theory method,i.e.the finite difference pseudopotential density functional theory in real space and Langevin molecular dynamics annealing technique (PDFMD),is introduced to describe the structures and properties of small sulfur clusters Sn(n=2～8).It is found that the ground state structures of S3,S4,S5,S6,S7 and S8 are ,,envelope shaped Cs,(or boat shaped C2v),a chair shaped Cs and symmetry structures,respectively,which are in good agreement with experiment.It is shown that the more the number of atom in the cluster,the more stable it is for small sulfur clusters.