Diversity Characterization of Binary Clusters by Means of a Generalized Distance

Max Ramírez 1 , Jose Rogan 1 , Juan Alejandro Valdivia 1 , Alejandro Varas and Miguel Kiwi 1
  • 1 Departamento de Física, Facultad de Ciencias, Universidad de Chile, Santiago, Chile, and Centro para el Desarrollo de la Nanociencia y Nanotecnología, CEDENNA, Santiago, Chile
  • 2 Nano-Bio Spectroscopy group, Universidad del País Vasco UPV/EHU, CFM CSIC-UPV/EHU-MPC and DIPC, Avenida de Tolosa 72, E-20018 Donostia/San Sebastián, Spain
  • 3 ETSF Scientific Development Centre, Avenida de Tolosa 72, E-20018 Donostia/San Sebastián, Spain

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.

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Founded in 1887, the Zeitschrift für Physikalische Chemie covers the main developments in physical chemistry, placing with an emphasis on experimental research. It represents a combination ofdiscusses reaction kinetics and spectroscopy, surface research and electrochemistry, thermodynamics and the structure analysis of matter in its various conditions, among other topics.

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