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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 ,
L. Colombo ,
B. Corona ,
E. Galvani ,
S. Sanguinetti  and
S. Serra
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
Information
MRS Online Proceedings Library (OPL) , Volume 359: Symposium G – Science and Technology of Fullerene Materials , 1994 , 157
Copyright
Copyright © Materials Research Society 1995

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References

REFERENCES

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