Topological arguments indicate that an infinite number of covalent carbon crystals may exist with either diamond-like (sp 3), graphitic-like (sp 2)-or mixed (sp 3/sp 2) bonding structure. We investigate the structural, elastic and electronic properties of three prototypical structure: C 34, C 20 , and C 22, respectively. All of them form a face-centered cubic lattice. Their properties have been calculated by both Monte Carlo and molecular dynamics simulations based on the Tersoff potential. Both the sp 3-bonded C 34 and the sp 2-bonded C 20 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
Benedek, G., Colombo, L., Corona, B., Galvani, E., Sanguinetti, S., Serra, S. (1995). Structure, stability and properties of covalent C 34, C 20, and C 22 crystals. MATERIALS RESEARCH SOCIETY SYMPOSIA PROCEEDINGS, 359, 157-162.
Structure, stability and properties of covalent C 34, C 20, and C 22 crystals
BENEDEK, GIORGIO;SANGUINETTI, STEFANO;
1995
Abstract
Topological arguments indicate that an infinite number of covalent carbon crystals may exist with either diamond-like (sp 3), graphitic-like (sp 2)-or mixed (sp 3/sp 2) bonding structure. We investigate the structural, elastic and electronic properties of three prototypical structure: C 34, C 20 , and C 22, respectively. All of them form a face-centered cubic lattice. Their properties have been calculated by both Monte Carlo and molecular dynamics simulations based on the Tersoff potential. Both the sp 3-bonded C 34 and the sp 2-bonded C 20 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
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