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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

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.
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
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.

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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