The Carbon Allotrope Hexagonite and its Potential Synthesis from Cold Compression of Carbon Nanotubes

M.J. BUCKNUM; EDUARDO ALBERTO CASTRO

J Chem Theory Comput

Año: 2006 vol. 2 p. 775 - 781

            In a previous report, the approximate crystalline structure and electronic structure of a novel, hypothetical hexagonal carbon allotrope has been disclosed. Employing the approximate Extended Hückel Method, this C structure was determined to be a semiconducting structure. In contrast, a state–of-the-art density functional theory (DFT) optimization reveals the hexagonal structure to be metallic in band profile. It is built upon a bicyclo[2.2.2]-2,5,7-octatriene (barrelene) generating fragment molecule and is a Catalan network, with the Wells point symbol (66)2(63)3 and the corresponding Schläfli symbol (6, 3.4). As the network is entirely composed of hexagons and, in addition, possesses  hexagonal symmetry, lying in space group P6/mmm (space group #191), it has been given the name hexagonite. The present report describes a DFT optimization of the lattice parameters of the parent hexagonite structure, with the result giving the optimized lattice parameters of a = 0.477 nm and c = 0.412 nm. A calculation is then reported of a simple diffraction pattern of hexagonite from these optimized lattice parameters, with Bragg spacings enumerated for the lattice out to fourth order. Results of a synchroton diffraction study of carbon nanotubes which underwent cold compression in a diamond anvil cell (DAC) to 100 GPa, in which the carbon nanotubes have evidently collapsed into a hitherto unknown hexagonal C polymorph, are then compared to the calculated diffraction pattern for the DFT optimized hexagonite structure. It is seen that a close fit is  obtained to the experimental data, with a standard deviation over the 5 matched reflections being given by sx = 0.003107 nm/reflection.