Multilayer cyclicC6structures intercalated with metal atoms

Abstract

A new type of tubular inorganic metal-carbon sandwich molecule based on cyclic C 6 is proposed. These consist of multiple layers of cyclic C 6 with intercalated metal atoms. Structures and electronic properties of these molecules have been calculated using first-principles density functional techniques. We have evaluated all metals in the first six periods of the periodic table, except for the lanthanides, as possible components of such molecules. Our calculations show high bond energy and small energy gaps in many of these structures. We suggest that the high structural stability and high conductivity in these sandwich compounds make them very promising for use in nanoelectronic applications.

Thermal stability of hexaprismane C12H12 and octaprismane C16H16

“…Among the main modern tendencies in studying polyprismanes, we can note the analysis of interstitial compounds based on polyprismanes and metal atoms with the purpose to stabilize the prepared extended complexes [9], as well as the investigation of their elec tronic characteristics with the purpose of the possible use of polyprismanes in nanoelectronics as nanocon ductors [10]. The geometry and energy of the so called substitutional prismanes with carbon atoms substi tuted by functional groups of tetramers C 4 or atoms of another element, for example, boron, were actively studied [11].…”

Orientation effect on the electronic transport properties of C6 cluster

“…The results demonstrate that the cyclic ring shows metallic conductance and the charge transfer between the molecule and the electrodes makes much difference. In 2010 and 2011, Kuzmin and Duley [21,22] proposed a new type of long tubular carbon molecule [21] made up of stacked layers of cyclic C 6 , and another type of tubular molecules [22] multilayer cyclic C 6 structures intercalated with metal atoms. Their DFT calculations show that both two molecules have high structural stability and high conductivity and are promising for use in nanoelectronic applications.…”