Europhys. Lett, 44 (4), pp. 525-530 (1998)
A theoretical study of the smallest
tetrahedral carbon schwarzites
S. Gaito, L. Colombo and G. Benedek
Istituto Nazionale per la Fisica della Materia and
Dipartimento di Scienza dei Materiali dell'Università
via Emanueli 15, 20126 Milano, Italy
(received 15 May 1998; accepted in final form 28 September 1998)
PACS. 81.05Zx - New materials: theory, design, and
PACS. 61.50Ah - Theory of crystal structure, crystal symmetry; calculations and modeling..
PACS. 71.15Pd - Molecular dynamics calculations (Car-Parrinello) and other numerical simulations.
We present a tight-binding molecular-dynamics investigation on the structural, elastic and electronic properties of the smallest periodic tetrahedral carbon schwarzites fcc-, fcc- and fcc-. Although their unit cells are equivalent to the fullerenes , and , respectively, their stability is found to be much higher. Moreover they present alternatively metallic or insulating character, which would make this class of hypothetical materials suitable to a wide range of applications.