Aurora Costales1, C. J. F. Solano2, E. Francisco1, A. Martín Pendás1
CMC-Computers, Materials & Continua, Vol.38, No.2, pp. 105-128, 2013, DOI: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. More >
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