Accessible Unlicensed Requires Authentication Published by Oldenbourg Wissenschaftsverlag March 14, 2016

Diversity Characterization of Binary Clusters by Means of a Generalized Distance

Max Ramírez, Jose Rogan, Juan Alejandro Valdivia, Alejandro Varas and Miguel Kiwi

Abstract

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 (LJ) minimum energy conformations of two- and three-dimensional (2D and 3D) binary clusters, for 5 ≤ N ≤ 12, where N is the number of atoms of the cluster. In addition, when varying the LJ 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.

Acknowledgement

This work has been founded by the Fondo Nacional de Investigaciones Científicas y Tecnológicas (FONDECYT, Chile) under Grants #1110135 (JAV), #1120399 and #1130272 (MK and JR), and Financiamiento Basal para Centros Científicos y Tecnológicos de Excelencia (CEDENNA, Chile) No. FB0807.

Received: 2015-10-15
Accepted: 2016-1-25
Published Online: 2016-3-14
Published in Print: 2016-5-28

©2016 Walter de Gruyter Berlin/Boston