Stability and electronic properties of rhenium sulfide nanotubes

Abstract

The structural properties, the stability and the electronic properties of single‐walled ReS2 nanotubes are studied for the first time using the density‐functional tight‐binding method (DFTB). It is found, that the properties of these nanotubes are determined essentially by the electronic structure causing unique character of intralayer metal–metal bonding within their walls, which evokes their semiconducting character and the highest stiffness after carbon and BN nanotubes. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

A Nonzero Gap Two-dimensional Carbon Allotrope from Porous Graphene

“…The obtained bandgap value of 3.3 eV is also in good agreement with previous theoretical [9]. For the BPC layer, a stable conformation was obtained and satisfying the topological conditions of the theoretically proposed structures [2,11]. In relation to PG, there is a significant lattice parameter contraction, from 7.5 to 6.8Å, respectively (Table II).…”

“…In theory, structures satisfying these conditions do exist, as the socalled biphenylene carbon (BPC) (Figs. 1c and 2c) [2,11]. Molecular fragments in linear, zigzag and several other forms, have already been synthesized [26].…”

“…They are considered as potential precursors for fullerenes, bowls, cyclophanes, etc. [2,11,26]. However, the synthesis of large BPC fragments remains elusive.…”

Controlled Doping of MS2 (M=W, Mo) Nanotubes and Fullerene‐like Nanoparticles

“…These results are consistent with the theoretical calculations for Re-doped MoS 2 nanotubes which predict a donor level situated 150 meV below the conduction band edge. [11] Dissipative systems, such as tribological interfaces where static charge accumulation through tribocharging is inevitable, are expected to show clear linkage between their mechanical and electrical properties. Derjaguin and Smilga studied the electrostatic moment of friction between a semiinsulating rod rolling on a metal surface, [12] showing that rolling produces a non-negligible friction component induced by eddy current in the metal surface.…”

Clay Mineral Nanotubes: Stability, Structure and Properties

“…The SCC-DFTB method uses a non-orthogonal tight-binding approach where all parameters are consistently computed using DFT, together with a minimal valence basis set. This method has been successfully applied to inorganic and carbon NTs (Enyashin & Seifert, 2005;Ivanovskaya et al, 2006;Stefanov et al, 2008;Enyashin et al, 2009;Kuc & Heine, 2009;Rasche et al, 2010). In our laboratory, we have applied successfully the SCC-DFTB method to investigate the stability, electronic and mechanical properties of the nanostructured aluminosilicates (Guimaraes et al, 2007;Kuc & Heine, 2009;Guimaraes et al, 2010).…”