Ab initio calculation of the electronic and vibrational properties of metal‐organic molecules based on cyclic C₆ intercalated with some group VIII transition metals

Abstract

The vibrational and electronic properties of a new class of organometallic sandwich molecules, (C6)nMen‐1, based on stacks of cyclic C6 intercalated with Fe and Ru have been studied using first principles density functional techniques (DFT). Spectral properties as well as the HOMO‐LUMO gap energy in molecules containing up to eight C6 layers have been calculated. The HOMO‐LUMO energy gap in these molecules is < 1 eV and decreases significantly in longer molecules. It is shown that infinite chains should have excellent metallic properties. These molecules are promising for nanoelectronic applications, due to their predicted high stability, conductivity, and magnetic properties.

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].…”

Geometry, Energy, and Some Electronic Properties of Carbon Polyprismanes: Ab Initio and Tight-Binding Study

“…Long [n,m]prismanes with the large values of are of special interest. They are considered as molecular wires for nanoelectronic applications 2 Advances in Physical Chemistry [14]. In addition, recent ab initio calculations predicted that "long" (up to = 10) and even infinite ( → ∞) [n,4]prismanes were stable and could exhibit the metallic behavior [15].…”