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Theoretical Simulation of AlN Nanobelts and Nanorings

Aurora Costales1, C. J. F. Solano2, E. Francisco1, A. Martín Pendás1

Departamento de Química Física y Analítica. Facultad de Química, Universidad de Oviedo, 33006-Oviedo, Spain.
Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc 20, 7000 Mons, Belgium.

Computers, Materials & Continua 2013, 38(2), 105-128. https://doi.org/10.3970/cmc.2013.038.105

Abstract

An extension of our previously reported periodic cluster model (J. Phys. Chem. C 2008, 112, 6667-6676 ) to nanorings and nanobelts is presented. This new scheme allows for accurately calculating reasonably large nanostructures while preserving a very small number of optimization parameters. The model has been applied to a number of AlN semiconducting structures using ab initio pair potentials. Attention has been paid to the variation of the B1-B4 phase transition pressure as the the size of the structures is varied.

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APA Style
Costales, A., Solano, C.J.F., Francisco, E., Pendás, A.M. (2013). Theoretical simulation of aln nanobelts and nanorings. Computers, Materials & Continua, 38(2), 105-128. https://doi.org/10.3970/cmc.2013.038.105
Vancouver Style
Costales A, Solano CJF, Francisco E, Pendás AM. Theoretical simulation of aln nanobelts and nanorings. Comput Mater Contin. 2013;38(2):105-128 https://doi.org/10.3970/cmc.2013.038.105
IEEE Style
A. Costales, C.J.F. Solano, E. Francisco, and A.M. Pendás "Theoretical Simulation of AlN Nanobelts and Nanorings," Comput. Mater. Contin., vol. 38, no. 2, pp. 105-128. 2013. https://doi.org/10.3970/cmc.2013.038.105



cc This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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