Validation of theoretical methods for the structure and energy of aluminum clusters
Article Abstract:
The geometries of and atomization energies of small aluminum clusters (Al2-Al7) are calculated with the highly accurate multicoefficient Gaussian-3 version 3 method (MCG3/3). The Al clusters, with diameters up to 0.7 nm, are studied in order to develop some methods that are suitable to predict the properties of nanoparticles.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Analytic potential energy for stimulating aluminum nanoparticles
Article Abstract:
A scheme for parametrizing analytic potential energy functions (PEFs) for nanoparticle systems that uses a limited set of bulk data and electronic structure calculations for small clusters was described. The scheme was validated using pure aluminum systems.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Analytic potential energy functions for aluminium clusters
Article Abstract:
Nineteen analytic potential energy functions (PEFs) for aluminium were obtained from the literature. The data set was also used to develop, parameterize and systematically study the effectiveness of several functional forms.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
User Contributions:
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