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Tight Binding Modeling of Properties Related to Field Emission from Nanodiamond Clusters

  • Denis A. Areshkin (a1), Olga A. Shenderova (a1), Victor V. Zhirnov (a1) (a2), Alexander F. Pal (a3), John J. Hren (a1) and Donald W. Brenner (a1)...

Abstract

The electronic structure of nanodiamond clusters containing between 34 and 913 carbon atoms was calculated using a tight-binding Hamiltonian. All clusters had shapes represented by an octahedron with (111) facets with the top and the bottom vertices truncated to introduce (100) surfaces. The tight-binding Hamiltonian consisted of environment-dependent matrix elements, and C-H parameters fit to reproduce energy states of the cyclic C6 and methane. The calculations predict a density of states similar to bulk diamond for clusters with radii greater than ∼2.5nm, and insignificant differences in the potential distribution between the clusters and bulk diamond for radii greater than ∼1nm. Hydrogen passivated nanodiamond clusters are estimated to have an electron affinity of approximately -1.8 eV.

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