By Luca M. Ghiringhelli, Evert Jan Meijer (auth.), Luciano Colombo, Annalisa Fasolino (eds.)
During the final two decades, the multiplicity of strength carbon constructions has constantly posed a powerful problem to theoretical and computational physicists. a number of assorted tools are presently getting used to check the constitution and the homes of such platforms. those equipment comprise simulations in line with empirical potentials, tight-binding calculations and density sensible idea (DFT). a mix of those equipment is required to make major growth within the carbon field.
This quantity presents the reader with a survey of state of the art theoretical and computational contributions that includes novel carbon structures (excluding nanotubes). The chapters are authored via top researchers who're all actively concerned with various points of carbon constitution and estate elucidation. for this reason, a number of equipment are provided to the reader. The editors have effectively compiled an informative ebook that:
Computer-Based Modeling of Novel Carbon platforms and Their Properties is geared toward complex undergraduates, graduates, and researchers with an curiosity in computational nanomaterials.
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Additional info for Computer-Based Modeling of Novel Carbon Systems and Their Properties: Beyond Nanotubes
8; for all of the different sizes the stability sequence of the particles with different surface structures was found to be the same as a function of the hydrogen chemical potential. Although the ab initio study of Ref.  could not establish the exact size at which the crossover between hydrogenated and bare, reconstructed surfaces occur, it provided a robust, qualitative explanation of why the crossover occurs in the few nanometers range, and why it is the same irrespective of preparation conditions.
A remarkable property of nanodiamonds produced under different conditions of atmosphere, temperature, and pressure is that most of them have similar size distributions. In particular, extraterrestrial nanodiamonds, some detonation nanodiamonds, and ultrananocrystalline diamonds have sizes that typically range between 2 and 5 nm. 2 Structure, Stability and Electronic Properties of Nanodiamonds 47 The range of stability of nanodiamond and the reason why diamond is ultradispersed at the nanoscale was addressed in Ref.
Judging from the isotherm of Fig. 9, the transition seems to be continuous with no sign of a van der Waals loop. These results are consistent with the tight binding MD simulations of Ref. . 6 103 kg/m3, where the switch of dominant coordination takes place, the MC results based on the LCBOPIC display large fluctuations in density at the imposed pressure of 100 GPa, resulting in a slight bending of the isotherm of Fig. 9. Our results provide no evidence of a first-order transition but rather indicate a pronounced but continuous change of dominant coordination.