We conjecture about the possibility of periodic sp(3)-bonded carbon lattices formed by regular arrays of fullerenic cavities (hollow diamonds (HDs)) as a generalization of clathrates. We describe three infinite series of HDs having Nn(n + 1)(2n + 1)/3 atoms per unit cell, for any natural number n and N = 17 (face center cubic), 20 (hexagonal) or 23 (simple cubic lattices). Each of the series tends to diamond for n --> infinity. Using the semi-empirical many-body Tersoff potential for the carbon-carbon interaction, we have calculated with a simulated annealing procedure the ground-state structure, the total energy and the elastic constants of the smallest HDs (fcc-C-34, hex-C-40 and sc-S-46), comparing the results to diamond.
Benedek, G., Galvani, E., Sanguinetti, S., Serra, S. (1995). Hollow Diamonds - Stability and Elastic Properties. CHEMICAL PHYSICS LETTERS, 244(5-6), 339-344 [10.1016/0009-2614(95)00946-2].
Hollow Diamonds - Stability and Elastic Properties
BENEDEK, GIORGIO;SANGUINETTI, STEFANO;
1995
Abstract
We conjecture about the possibility of periodic sp(3)-bonded carbon lattices formed by regular arrays of fullerenic cavities (hollow diamonds (HDs)) as a generalization of clathrates. We describe three infinite series of HDs having Nn(n + 1)(2n + 1)/3 atoms per unit cell, for any natural number n and N = 17 (face center cubic), 20 (hexagonal) or 23 (simple cubic lattices). Each of the series tends to diamond for n --> infinity. Using the semi-empirical many-body Tersoff potential for the carbon-carbon interaction, we have calculated with a simulated annealing procedure the ground-state structure, the total energy and the elastic constants of the smallest HDs (fcc-C-34, hex-C-40 and sc-S-46), comparing the results to diamond.
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