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Structure, Stability and Properties of Covalent C34, C20, and C22 Crystals

Published online by Cambridge University Press:  15 February 2011

G. Benedek
Affiliation:
Dipartimento di Fisica, Universita' di Milano, via Celoria 16, 1-20133 Milano, (Italy)
L. Colombo
Affiliation:
Dipartimento di Fisica, Universita' di Milano, via Celoria 16, 1-20133 Milano, (Italy)
B. Corona
Affiliation:
Dipartimento di Fisica, Universita' di Milano, via Celoria 16, 1-20133 Milano, (Italy)
E. Galvani
Affiliation:
Dipartimento di Fisica, Universita' di Milano, via Celoria 16, 1-20133 Milano, (Italy)
S. Sanguinetti
Affiliation:
Dipartimento di Fisica, Universita' di Milano, via Celoria 16, 1-20133 Milano, (Italy)
S. Serra
Affiliation:
Dipartimento di Fisica, Universita' di Milano, via Celoria 16, 1-20133 Milano, (Italy)
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Abstract

Topological arguments indicate that an infinite number of covalent carbon crystals may exist with either diamond-like (sp3), graphitic-like (sp2)- or mixed (sp3/sp2) bonding structure. We investigate the structural, elastic and electronic properties of three prototypical structure: C34, C20 and C22, respectively. All of them form a face-centered cubic lattice. Their properties have been calculated by both Montecarlo and molecular dynamics simulations based on the Tersoff potential. Both the sp3-bonded C34 and the sp2-bonded C20 are found to have a cohesive energy per atom very close to that of diamond. A comparison of elastic and electronic properties to those ones of diamond and graphite are also presented and discussed.

Type
Research Article
Copyright
Copyright © Materials Research Society 1995

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References

[1] Scaefer, D.W., MRS Bulletin XIX No.4, 14 (1994)CrossRefGoogle Scholar
[2] Benedek, G., Galvani, E., Sanguinetti, S. and Serra, S., Phys. Rev. Lett. (to be published)Google Scholar
[3] Tersoff, J., Phys. Rev. B 37, 6991 (1988); Phys. Rev. Lett. 61, 2879 (1989)CrossRefGoogle Scholar
[4] Saito, S. and Oshiyama, A., Phys. Rev. B, in pressGoogle Scholar
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[8] Goodwin, L., J. Phys.: Condens. Matter 3, 3869 (1991)Google Scholar

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