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Nucleus-independent chemical shifts (NICS) as an aromaticity criterion.
A comprehensive review is presented on nucleus-independent chem. shift as a criterion for aromaticity. [on SciFinder (R)]
Membraneless enzymatic biofuel cells based on graphene nanosheets.
MoS2 nanoribbons: high stability and unusual electronic and magnetic properties.
The higher stability and magnetic and electronic properties of MoS2 nanoribbons with either zigzag- or armchair-terminated edges invites the experimental realization of such novel ribbons in true nanoscale.
SiC2 silagraphene and its one-dimensional derivatives: where planar tetracoordinate silicon happens.
The periodic systems containing planar tetracoordinate silicon, SiC(2) silagraphene, nanotubes, and nanoribbons, were predicted by means of density functional theory (DFT) computations and strongly suggest the feasibility for their experimental realizations.
Metallic VS2 Monolayer: A Promising 2D Anode Material for Lithium Ion Batteries
By means of density functional theory computations, we systematically investigated the adsorption and diffusion of lithium on the recently synthesized VS2 monolayer, in comparison with MoS2 monolayer
Graphene oxide as an ideal substrate for hydrogen storage.
This work proposes combining the graphene oxide (GO) technique with Ti anchoring to overcome the current synthesis bottleneck for practical storage materials and suggests that GO is primarily made of low-energy oxygen-containing structural motifs on the graphene sheet.
Stability of graphene oxide phases from first-principles calculations
Lu Wang,1,2 Y. Y. Sun,2,*,† Kyuho Lee,2 D. West,2 Z. F. Chen,3 J. J. Zhao,1,*,‡ and S. B. Zhang2,*,§ 1Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of
Atomically thin arsenene and antimonene: semimetal-semiconductor and indirect-direct band-gap transitions.
Novel 2D mono-elemental semiconductors, namely monolayered arsenene and antimonene, with wide band gaps and high stability were now developed based on first-principles calculations, which could pave the way for transistors with high on/off ratios, optoelectronic devices working under blue or UV light, and mechanical sensors based on new 2D crystals.