Structure, Stability and Properties of Covalent C34, C20, and C22 Crystals
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ABSTRACTTopological 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.
2009 ◽
Vol 633-634
◽
pp. 31-38
2017 ◽
Vol 748
◽
pp. 375-380
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2007 ◽
Vol 22
(10)
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pp. 2758-2769
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