First principles studies on electronic and contact properties of Single layer 2H-MoS2/1T'-MX2 heterojunctions

With in-plane heterojunction contacts between semiconducting 2H phase (as channel) and the metallic 1T' phase (as electrode), the two-dimensional (2D) transition metal chalcogenides (TMDs) field-effect transistors (FETs) have received much...

Intriguing Strain-Governed Magnetic Phase Transitions in 2D Vanadium Porphyrin Sheet

The strain effect on the magnetic response of the 2D materials as spintronic devices are always important in actual applications. Due to the intriguing electronic and magnetic properties of two-dimensional...

Auger electron angular distributions following excitation or ionization from the Xe 3d and F 1s levels in xenon difluoride

Electron spectroscopy following Xe 3d and F 1s ionization in XeF2 elucidates the influence of core electrons on molecular bonding.

Efficient Basis Sets for Core-Excited States Motivated by Slater’s Rules

X-ray photoemission spectroscopy is a commonly applied characterization technique that probes the local chemistry of atoms in molecules and materials via the photoexcitation of electrons from atomic core orbitals. These...

Using Atomic Charges to Model Molecular Polarization.

We review different models for introducing electrical polarization in force fields, with special focus on methods where polarization is modelled at the atomic charge level. While electric polarization has been...

The bending behaviour of L-phenylalanine monohydrate soft crystal via reversible hydrogen bonds rupture and remodeling

The present study found a novel L-phenylalanine monohydrate (L-Phe·H2O) soft crystal, which has the potential to be developed as a medical microdevice owing to its flexibility and biosafety. Structure analysis...

Substrate induced freezing, melting and depinning transitions in two-dimensional liquid crystalline systems

We use molecular dynamics simulations to investigate the ordering phenomena in two-dimensional (2D) liquid crystals over the one-dimensional periodic substrate (1DPS). We have used Gay-Berne (GB) potential to model the...

Rotational analysis of naphthol-aromatic ring complexes stabilized by electrostatic and dispersion interactions

For complexes involving aromatic species, substitution effects can influence the preferred geometry.