Diversity characterization of binary clusters by means of a generalized distance
We characterize, by means of the definition of a generalized distance, the differences and similarities between binary nanoclusters. To define analytically, and to compute numerically this distance, we have generalized an original concept that was introduced for pure clusters. Since the diversity of...
| Autores: | , , , , |
|---|---|
| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2016 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/244530 |
| Acceso en línea: | http://hdl.handle.net/10261/244530 |
| Access Level: | acceso abierto |
| Palabra clave: | Binary nanocluster structures Nanocluster diversity |
| Sumario: | We characterize, by means of the definition of a generalized distance, the differences and similarities between binary nanoclusters. To define analytically, and to compute numerically this distance, we have generalized an original concept that was introduced for pure clusters. Since the diversity of cluster conformations grows exponentially with their size, and becomes even larger when the cluster atoms are of more than one species, we limit our attention to small ones. Thus, to illustrate and analyze our distance definition we characterize the Lennard-Jones (U) minimum energy conformations of two- and threedimensional (2D and 3D) binary clusters, for 5 <= N <= 12, where N is the number of atoms of the cluster. In addition, when varying the 1,1 potential parameters, we find that the number of minima decreases as the range of the potential of one of the species is increased, and confirm that minimal energy conformations adopt a well defined core-shell configuration. |
|---|