By Luca M. Ghiringhelli, Evert Jan Meijer (auth.), Luciano Colombo, Annalisa Fasolino (eds.)

ISBN-10: 1402097174

ISBN-13: 9781402097171

ISBN-10: 1402097182

ISBN-13: 9781402097188

During the final 20 years, the multiplicity of strength carbon constructions has constantly posed an impressive problem to theoretical and computational physicists. numerous diverse equipment are presently getting used to review the constitution and the houses of such structures. those equipment comprise simulations in accordance with empirical potentials, tight-binding calculations and density useful 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 by way of top researchers who're all actively concerned with diversified points of carbon constitution and estate elucidation. therefore, various equipment are provided to the reader. The editors have effectively compiled an informative e-book that:

  • showcases the most recent ends up in carbon materials
  • demonstrates how various theoretical equipment are combined
  • explains how new carbon constructions are predicted
  • 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

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    Colombo and A. V. 2010 37 38 G. Galli of diamondoids (hydrocarbon molecules with the diamond structure, terminated by hydrogen atoms) may help assess the ultimate depth of crude-oil preservation on earth [8]. The first diamondoid (adamantane) was identified in crude oil in 1933 [9] but it was only few years ago [10] that higher molecules (with 22 C atoms or more) were recovered from oil. In addition to geological and astrophysical interest, nanometer-sized diamonds have attracted the interest of the nanoscience and nanotechnology communities [11], for the potential application of nanodiamond films as bright, low voltage (cold) cathodes and light emitters [12], and of diamondoids as electron emitters [13, 14].

    9. Our results provide no evidence of a first-order transition but rather indicate a pronounced but continuous change of dominant coordination. It is rather surprising that the LCBOPIC potential reproduces the transformation to a predominantly fourfold coordinated liquid, while the REBO potential does not. The latter is in fact a potential known to give rather accurate predictions in several environments [37]. The high temperature liquid is, anyway, the most demanding benchmark for a semiempirical potential, due to the presence of a large variety of local structures.

    The latter is in fact a potential known to give rather accurate predictions in several environments [37]. The high temperature liquid is, anyway, the most demanding benchmark for a semiempirical potential, due to the presence of a large variety of local structures. It thus becomes crucial to have a reasonable estimate of the interaction energy for configurations that are very far from cluster and lattice structures in their minimum energy. Apparently, the isotropic long-ranged interactions play a crucial role in stabilizing the high density liquid.

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    Computer-Based Modeling of Novel Carbon Systems and Their Properties: Beyond Nanotubes by Luca M. Ghiringhelli, Evert Jan Meijer (auth.), Luciano Colombo, Annalisa Fasolino (eds.)


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