Diversity Characterization of Binary Clusters by Means of a Generalized Distance
Author
dc.contributor.author
Ramírez González, Max
Author
dc.contributor.author
Rogan Castillo, José
Author
dc.contributor.author
Valdivia Hepp, Juan
Author
dc.contributor.author
Varas, Alejandro
Author
dc.contributor.author
Kiwi Tichauer, Miguel
Admission date
dc.date.accessioned
2016-10-17T16:25:29Z
Available date
dc.date.available
2016-10-17T16:25:29Z
Publication date
dc.date.issued
2016
Cita de ítem
dc.identifier.citation
Z. Phys. Chem. 2016; 230(5–7): 977–989
es_ES
Identifier
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10.1515/zpch-2015-0716
Identifier
dc.identifier.uri
https://repositorio.uchile.cl/handle/2250/140795
Abstract
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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.
es_ES
Patrocinador
dc.description.sponsorship
Fondo Nacional de Investigaciones Cientificas y Tecnologicas (FONDECYT, Chile)
1110135
1120399
1130272
Financiamiento Basal para Centres Cientificos y Tecnologicos de Excelencia (CEDENNA, Chile)
FB0807