Monolayer NaWOBr: a gate tunable near-infrared hyperbolic plasmonic surface.

Electrically tunable hyperbolic polaritons in two dimensional (2D) materials can offer unexplored opportunities in integrating photonics and nano-optoelectronics into a single chip. Here, we suggest that monolayer NaWOBr can host electrically tunable hyperbolic plasmon polaritons for infrared light first-principles calculations. 2D monolayer NaWOBr exhibits an extremely anisotropic metallic property: conducting for one direction but almost insulating for the other direction, which could be considered as a 2D analogue of metal/dielectric multilayers, a typical structure for hyperbolic metamaterials.

Comparative ab initio study of CO adsorption on Sc(n) and Sc(n)O (n = 2-13) clusters.

Using a cluster model, we investigated the similarities and differences in chemical activity and the magnetic properties of Sc(n) clusters (n = 2-13) and their oxides, Sc(n)O, toward CO molecule adsorption via a spin-polarized density functional theory approach. The Sc(n) and Sc(n)O clusters have similar chemical activity at small sizes of n = 2-10, whereas remarkable differences are observed at large sizes of n = 11-13. More interestingly, different magnetic responses are found in the Sc(n) and Sc(n)O clusters with the presence of CO molecule: The magnetic moment is attenuated significantly for Sc(n) with n = 2, 4, 12, and 13, whereas for Sc(n)O, it is enhanced at n = 4 and 13 and is reduced for n = 7, 8, 10, and 11.

Comparative study of the interaction of O2 and C2H4 with small vanadium clusters from density functional theory.

We have studied C(2)H(4) and O(2) molecules separately or simultaneously for adsorption on V(n) (n = 2-8) clusters, and V(n) clusters catalyzed ethylene oxidation to acetaldehyde using spin-polarized density functional theory calculations. Molecular adsorption and clear size-dependent adsorption energy are predicted for C(2)H(4). O(2) is dissociately adsorbed with nearly constant adsorption energy.

Density functional theory study of the interaction of carbon monoxide with bimetallic Co-Mn clusters.

Using spin-polarized density functional calculations, we have studied the interaction of carbon monoxide (CO) with bimetallic Co(n)Mn (n = 1-6) and Co(n)Mn(6-n) (n = 0-6) clusters. Various adsorption sites including atop, hollow, and bridge adsorption patterns and different possible spin states are considered. The CO molecule prefers to adsorb at the Co site rather than at the Mn site.