Curvature effects of nitrogen on graphitic sheets: Structures and energetics
作者： Jestin Mandumpal , Sibylle Gemming , Gotthard Seifert
DOI: 10.1016/J.CPLETT.2007.09.007
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摘要: Abstract A correlation of the nitrogen concentration on graphitic sheets with structural deformations is presented using density functional based tight binding method (DFTB). Graphite various sizes were doped by at different sites; either a local deviation from planarity or negative curvature obtained. In addition, we derive formula for constructing two sets isomer series namely methylene cyclopentadiene and benzene to study nitrogen’s role in positive formation. Comparing these structures, exact energy difference convert fully hexagonal network pentagon centered can be predicted systematically infinitely large structures.
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