Hostname: page-component-8448b6f56d-mp689 Total loading time: 0 Render date: 2024-04-24T16:19:11.098Z Has data issue: false hasContentIssue false
  • English
  • Français

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
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Zhirnov, V. V., Kuttel, O. M., Groning, O, Alimova, A. N., Detkov, P. Y., Belobrov, P. I., Maillard-Schaller, E., and Schlapbach, L., Journal Of Vacuum Science & Technology B 17, 666, 1999.Google Scholar
2. Tang, M. S., Wang, C. Z., Chan, C. T., Ho, K. M., Phys. Rev. B 53, 979, 1996.Google Scholar
3. Xu, C. H., Wang, C. Z., Chan, C. T. and Ho, K. M., Journal of Physics: Condensed Matter 4, 6047, 1992.Google Scholar
4. Davidson, B. N. and Pickett, W. E., Phys. Rev. B 49, 11253, 1993.Google Scholar
5. Molecular Simulations, Incorporated, Software: Cerius2 (v 4.0), Builders: (a) ADF / GGA, (b) Dmo13 / GGA, (c) Faststructure / LDA.Google Scholar
6. Brenner, D.W., Phys. Rev. B 42, 9458 (1990).Google Scholar
7. Chang, Y. K., Hsieh, H. H., Pong, W. F., Tsai, M. H., Chien, F. Z., Tseng, P. K., Chen, L. C., Wang, T. Y., Chen, K. H., Bhusari, D. M., Yang, J. R., and Lin, S. T., Phys. Rev. Lett. 82, 5377, 1998.Google Scholar
8. Cui, J. B., Ristein, J., and Ley, L., Phys. Rev. B 60, 16135, 1999.Google Scholar
9. Rutter, M. J. and Robertson, J., Phys. Rev. B 57, 9241, 1998.Google Scholar