Geometrical Characteristics of Regular Polyhedra: Application to EXAFS Studies of Nanoclusters
Abstract
EXAFS data modeling of nanoparticles can be done at a very high level of detail if regular polyhedral geometries are considered as possible structural models. Such geometries can be characterized by unique sequence of indices (coordination numbers) of the first few coordination shells that serve as a signature of a shape, size, morphology and packing model of atoms in the cluster. We wrote a suite of programs for cluster geometry generation and its pair radial distribution function analysis. The programs generate x,y,z coordinates and calculate the coordination numbers of the corresponding clusters for any order of a large number of regular polyhedra. We present the results for the first few nearest neighboring shells in the icosahedral, cuboctahedral, hcp structures for the small, 101000 atom clusters.
 Authors:
 Physics Department, Yeshiva University, 245 Lexington Avenue, New York, NY 10016 (United States)
 Publication Date:
 OSTI Identifier:
 21054735
 Resource Type:
 Journal Article
 Resource Relation:
 Journal Name: AIP Conference Proceedings; Journal Volume: 882; Journal Issue: 1; Conference: XAFS13: 13. international conference on Xray absorption fine structure, Stanford, CA (United States), 914 Jul 2006; Other Information: DOI: 10.1063/1.2644651; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 36 MATERIALS SCIENCE; ABSORPTION SPECTROSCOPY; COMPUTERIZED SIMULATION; COORDINATES; FINE STRUCTURE; HCP LATTICES; MORPHOLOGY; NANOSTRUCTURES; PARTICLES; SOLID CLUSTERS; SPATIAL DISTRIBUTION; STRUCTURAL MODELS; XRAY SPECTROSCOPY
Citation Formats
Glasner, Dana, and Frenkel, Anatoly I. Geometrical Characteristics of Regular Polyhedra: Application to EXAFS Studies of Nanoclusters. United States: N. p., 2007.
Web. doi:10.1063/1.2644651.
Glasner, Dana, & Frenkel, Anatoly I. Geometrical Characteristics of Regular Polyhedra: Application to EXAFS Studies of Nanoclusters. United States. doi:10.1063/1.2644651.
Glasner, Dana, and Frenkel, Anatoly I. Fri .
"Geometrical Characteristics of Regular Polyhedra: Application to EXAFS Studies of Nanoclusters". United States.
doi:10.1063/1.2644651.
@article{osti_21054735,
title = {Geometrical Characteristics of Regular Polyhedra: Application to EXAFS Studies of Nanoclusters},
author = {Glasner, Dana and Frenkel, Anatoly I.},
abstractNote = {EXAFS data modeling of nanoparticles can be done at a very high level of detail if regular polyhedral geometries are considered as possible structural models. Such geometries can be characterized by unique sequence of indices (coordination numbers) of the first few coordination shells that serve as a signature of a shape, size, morphology and packing model of atoms in the cluster. We wrote a suite of programs for cluster geometry generation and its pair radial distribution function analysis. The programs generate x,y,z coordinates and calculate the coordination numbers of the corresponding clusters for any order of a large number of regular polyhedra. We present the results for the first few nearest neighboring shells in the icosahedral, cuboctahedral, hcp structures for the small, 101000 atom clusters.},
doi = {10.1063/1.2644651},
journal = {AIP Conference Proceedings},
number = 1,
volume = 882,
place = {United States},
year = {Fri Feb 02 00:00:00 EST 2007},
month = {Fri Feb 02 00:00:00 EST 2007}
}

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