Structural Models of Amorphous Carbon and its Surfaces by Tight-Binding Molecular Dynamics

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We use liner-scaling tight-binding molecular dynamics to generate three structural models of bulk amorphous carbon with different atomic density. Amorphous carbon surfaces are then obtained by imposing tensile strain on these computer generated networks until fracture occurs. Our results show that for a given density, the formation energy of surfaces obtained with different tensile strains differ by only a few 10{sup -1} eV/atom and their structural properties are qualitatively similar. The presence of sp sites at the surface is observed at all densities, but with different values of the concentration. The surface thicknesses obtained in our simulations agree with experimental ... continued below

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863 Kilobytes pages

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Haerle, R.; Baldereschi, A. & Galli, G. October 26, 1999.

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We use liner-scaling tight-binding molecular dynamics to generate three structural models of bulk amorphous carbon with different atomic density. Amorphous carbon surfaces are then obtained by imposing tensile strain on these computer generated networks until fracture occurs. Our results show that for a given density, the formation energy of surfaces obtained with different tensile strains differ by only a few 10{sup -1} eV/atom and their structural properties are qualitatively similar. The presence of sp sites at the surface is observed at all densities, but with different values of the concentration. The surface thicknesses obtained in our simulations agree with experimental data. Furthermore we find that surface roughness increases with the amount of graphitic component in the bulk sample. The same trends of the macroscopic properties are obtained when using a two-center tight-binding Hamiltonian, an environmental dependent one, and first principles calculations.

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863 Kilobytes pages

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  • 8th International Conference on Amorphous and Microcrystalline Semiconductors, Snowbird, UT (US), 08/22/1999--08/27/1999

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  • Report No.: UCRL-JC-136231
  • Grant Number: W-7405-Eng-48
  • Office of Scientific & Technical Information Report Number: 793565
  • Archival Resource Key: ark:/67531/metadc734629

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  • October 26, 1999

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  • Oct. 19, 2015, 7:39 p.m.

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  • May 6, 2016, 4:06 p.m.

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Haerle, R.; Baldereschi, A. & Galli, G. Structural Models of Amorphous Carbon and its Surfaces by Tight-Binding Molecular Dynamics, article, October 26, 1999; California. (digital.library.unt.edu/ark:/67531/metadc734629/: accessed December 14, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.