Structural properties of boron carbide nanoparticles: Application of a new set of Stillinger-Weber parameters

Dugan, Nazim
Erkoç, Şakir
A suitable Stillinger-Weber (SW) potential energy function parameter set is developed for finite boron structures by genetic algorithm and trial error techniques. Boron structure geometries in 7-24 atoms range, calculated by ab initio methods, are taken as the fitting criteria in the parameter set development. This parameter set is used together with another SW parameter set developed for carbon-carbon interactions in order to investigate boron carbide nanoparticles in the form of BxCx where 8 <= x <= 14. In addition,B80C12 nanoparticle structure is investigated using local optimization technique.


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Density-functional-theory calculations, at the B3LYP level with the 6-31 G basis set, have been performed to investigate the structural and electronic properties of octanitrocubane, C-8(NO2)(8), and polynitrofullerenes of type C-20(NO2)(4n) with n = 0-4, in their ground states. Having determined their energetically optimized geometric structures, energetics, and vibrational frequencies, we have calculated the enthalpies of combustion and decomposition of these molecules. Extrapolating from the so-obtained d...
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Citation Formats
N. Dugan and Ş. Erkoç, “Structural properties of boron carbide nanoparticles: Application of a new set of Stillinger-Weber parameters,” COMPUTATIONAL MATERIALS SCIENCE, pp. 2950–2954, 2011, Accessed: 00, 2020. [Online]. Available: