Tight binding modelling of properties related to field emission from nanodiamond clustersстатья

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[1] Tight binding modelling of properties related to field emission from nanodiamond clusters / D. A. Areshkin, O. A. Shenderova, V. V. Zhirnov et al. // Materials Research Society Symposium Proceedings. — 2000. — Vol. 621. — P. R5161–R5166. 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 ∼1 nm. Hydrogen passivated nanodiamond clusters are estimated to have an electron affinity of approximately -1.8 eV.

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