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

Published online by Cambridge University Press:  14 March 2011

Denis A. Areshkin ,
Olga A. Shenderova ,
Victor V. Zhirnov ,
Alexander F. Pal ,
John J. Hren  and
Donald W. Brenner
Denis A. Areshkin
Affiliation:
North Carolina State University, Raleigh, NC
Olga A. Shenderova
Affiliation:
North Carolina State University, Raleigh, NC
Victor V. Zhirnov
Affiliation:
North Carolina State University, Raleigh, NC Semiconductor Research Corporation, Research Triangle Park NC
Alexander F. Pal
Affiliation:
Troitsk Institute for Innovation and Fusion Research, Troitsk, Russia
John J. Hren
Affiliation:
North Carolina State University, Raleigh, NC
Donald W. Brenner
Affiliation:
North Carolina State University, Raleigh, NC
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 621: Symposia Q/R – Electron-Emissive Materials, Vacuum Microelectronics… , 2000 , R5.16.1
Copyright
Copyright © Materials Research Society 2000

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References

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