ZnS bubble clusters with onion-like structures.

Following recent studies which showed that the most stable structures for (ZnS)(n) clusters (n= 10-47) are the so-called "bubble clusters", in which all the atoms are three-coordinated, we have used simulated annealing techniques to find the most stable structure for a larger cluster, (ZnS)(60). We find an onion-like structure, with one small cluster enclosed inside a bigger one. The inner cluster has the structure of a sodalite cage. Bonding between the inner and the outer clusters creates a network of four-coordinated atoms.

[1]  Y. Bando,et al.  Octahedral boron nitride fullerenes formed by electron beam irradiation , 1998 .

[2]  Y. Bando,et al.  Formation of small single-layer and nested BN cages under electron irradiation of nanotubes and bulk material , 1998 .

[3]  V. Tozzini,et al.  Fullerene-like III−V Clusters: A Density Functional Theory Prediction , 2001 .

[4]  Ying Wang,et al.  Crystal Structure and Optical Properties of Cd32S14(SC6H5)36. DMF4, a Cluster with a 15 Angstrom CdS Core , 1993, Science.

[5]  J. Banfield,et al.  Water-driven structure transformation in nanoparticles at room temperature , 2003, Nature.

[6]  C. Catlow,et al.  Surface Structures and Crystal Morphology of ZnS: Computational Study , 2002 .

[7]  P. Parilla,et al.  The first true inorganic fullerenes? , 1999, Nature.

[8]  A. Alivisatos.  Perspectives on the Physical Chemistry of Semiconductor Nanocrystals , 1996 .

[9]  B. Delley.  An all‐electron numerical method for solving the local density functional for polyatomic molecules , 1990 .

[10]  Jackson,et al.  Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. , 1992, Physical review. B, Condensed matter.

[11]  B. Delley.  From molecules to solids with the DMol3 approach , 2000 .

[12]  Wang,et al.  Accurate and simple analytic representation of the electron-gas correlation energy. , 1992, Physical review. B, Condensed matter.

[13]  W Smith,et al.  DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package. , 1996, Journal of molecular graphics.

[14]  C. Richard A. Catlow,et al.  Computational Evidence of Bubble ZnS Clusters , 2003 .

[15]  Patrick W. Fowler,et al.  Boron-nitrogen analogues of the fullerenes: electronic and structural properties , 1997 .