Induced ferromagnetism on late transition metals adsorbed on Antimony Arsenide monolayer from First-Principles

Poisoning effect of adsorbed CO during CO2 electroreduction on late transition metals.

Copper cathodes, at sufficiently negative potentials, are selective for hydrocarbon production during the electrochemical reduction of carbon dioxide. Other metals, such as Pt, Fe, Ni and Co, produce low to zero hydrocarbons. We employ density functional theory to examine the coverage of reaction intermediates under CO2 electroreduction conditions. A detailed thermodynamic analysis suggests tha...

first principles study of sub - monolayer Ge on Si ( 001 )

Experimental observations of heteroepitaxial growth of Ge on Si (001) show a (2×n) reconstruction for sub-monolayer coverages, with dimer rows crossed by missing-dimer trenches. We present first-principles density-functional calculations designed to elucidate the energetics and relaxed geometries associated with this reconstruction. We also address the problem of how the formation energies of r...

First-Principles Surface Stress Calculations and Multiscale Deformation Analysis of a Self-Assembled Monolayer Adsorbed on a Micro-Cantilever

Micro-cantilever sensors are widely used to detect biomolecules, chemical gases, and ionic species. However, the theoretical descriptions and predictive modeling of these devices are not well developed, and lag behind advances in fabrication and applications. In this paper, we present a novel multiscale simulation framework for nanomechanical sensors. This framework, combining density functiona...

Vibration–rotation transition dipoles from first principles

The use of ab initio methods to calculate line positions and associated transition intensities for the infra-red spectrum of small molecules has recently become common. The first principles calculation of transition dipoles, upon which the intensity is based, relies on three distinct steps: the quantum chemical calculation of the dipole moment surface at a grid of geometries, the accurate repre...

Valley Hall effect in disordered monolayer MoS2 from first principles