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Simulation and Visualization of Nanodiamond and Nanographite

Summary: Simulation and Visualization of Nanodiamond and
Joan Adler, Jeremie Zaffran, Amihai Silverman, Anastassia Sorkin, Or
Cohen, Rafi Kalish
Physics Department, Technion, Haifa, 32000 Israel
Carbon allotropes exhibit an enormous range of properties due to their varied
hybridizations. Different hybridizations are correlated with different geomet-
rical structures. We address the visualization of both the geometry and the
electronic density for different cases including diamonds with defects and
mixed diamond/graphite/amorphous samples, in order to explore this con-
nection more deeply.
Keywords: diamond, amorphous carbon, visualization, electronic density
1. Introduction
We have modelled transformations between diamond (sp3
) and graphite
) allotropes of carbon in a long term Technion project of computa-
tional/experimental comparison. In our earliest calculations we modelled
the degradation of diamond to graphite under irradiation and viewed the


Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology


Collections: Physics