A theoretical study of the smallest tetrahedral carbon schwarzites
Istituto Nazionale per la Fisica della Materia and Dipartimento di Scienza dei Materiali dell'Università via Emanueli 15, 20126 Milano, Italy
Accepted: 28 September 1998
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.
PACS: 81.05.Zx – New materials: theory, design, and fabrication / 61.50.Ah – Theory of crystal structure, crystal symmetry; calculations and modeling. / 71.15.Pd – Molecular dynamics calculations (Car-Parrinello) and other numerical simulations
© EDP Sciences, 1998