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Density Functional Study on the Configurations of Nen (n=2~36) Clusters

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Abstract:

Based on the First-principles and the method of quantum chemistry calculations, using the B3LYP method and 6-31G basis set of the density functional theory (DFT), the configurations and binding energy of Nen (n=2~36) clusters are calculated and studied theoretically after the calculation of geometry optimization. By changing the atomic number n of the Nen (n=2~36) clusters, it obtained that the stable structures, the binding energy and HOMO - LUMO energy gap of the Nen (n=2~36) clusters under the same ideal conditions, and summarizes the change rule of the stable configurations, the binding energy and the average bond length of the Nen (n=2~36) clusters.

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Periodical:

Key Engineering Materials (Volume 727)

Pages:

381-387

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.727.381

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Online since:

January 2017

Authors:

Chang Ning Peng, Xing Rong Zheng

Keywords:

Binding Energy, Configuration, Density Functional Theory, Gaussian09 Software, HOMO-LUMO Energy Gap, Nen Clusters

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© 2017 Trans Tech Publications Ltd. All Rights Reserved

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