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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.


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.


Cite This Article

A. . Costales, C. J. F. . Solano, E. . Francisco and A. M. . Pendás, "Theoretical simulation of aln nanobelts and nanorings," Computers, Materials & Continua, vol. 38, no.2, pp. 105–128, 2013.

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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