Regulating structural stability and photoelectrical properties of FAPbI formamidine cation orientation.

Organic cations play a significant role in the structural stability and photoelectrical properties of organic-inorganic hybrid perovskites. The orientation of organic cations impacts its interaction with inorganic octahedrons [PbI], subsequently modifying the atomic structure and electronic and optical properties of perovskite materials. However, it is still challenging to regulate the stability of perovskites with different orientations.

Design and Realization of Ni Clusters in MoS@Ni/RGO Catalysts for Alkaline Efficient Hydrogen Evolution Reaction.

Due to their almost zero relative hydrogen atom adsorption-free energy, MoS-based materials have received substantial study. However, their poor electronic conductivity and limited number of catalytic active sites hinder their widespread use in hydrogen evolution reactions. On the other hand, metal clusters offer numerous active sites.

Resonance-Induced Reduction of Interfacial Tension of Water-Methane and Improvement of Methane Solubility in Water.

Molecular dynamics simulations were performed to study the effect of the periodic oscillating electric field on the interface between water and methane. We propose a new strategy that utilizes oscillating electric fields to reduce the interfacial tension (IFT) between water and methane and increase the solubility of methane in water simultaneously. These are attributed to the hydrogen bond resonance induced by an electric field with a frequency close to the natural frequency of the hydrogen bond.

Investigation on the interlayer coupling and bonding in layered nitride-halides ThNF and ThNCl.

Motivated by recent experimental observation [N. Z. Wang, , Inorg.

On the Munn-Silbey approach to polaron transport with off-diagonal coupling and temperature-dependent canonical transformations.

Improved results using a method similar to the Munn-Silbey approach have been obtained on the temperature dependence of transport properties of an extended Holstein model incorporating simultaneous diagonal and off-diagonal exciton-phonon coupling. The Hamiltonian is partially diagonalized by a canonical transformation, and optimal transformation coefficients are determined in a self-consistent manner. Calculated transport properties exhibit substantial corrections on those obtained previously by Munn and Silbey for a wide range of temperatures thanks to a numerically exact evaluation and an added momentum-dependence of the transformation matrix.

Tight binding description on the band gap opening of pyrene-dispersed graphene.

Opening up a band gap in graphene holds a crucial significance in the realization of graphene-based electronics. Doping with organic molecules to alter the electronic properties of graphene is perceived as an effective band gap engineering approach. Using the tight binding model, we examined the band gap opening of monolayer graphene due to the adsorption of pyrene molecules on both of its sides.

Symmetry breaking of graphene monolayers by molecular decoration.

Aromatic molecules can effectively exfoliate graphite into graphene monolayers, and the resulting graphene monolayers sandwiched by the aromatic molecules exhibit a pronounced Raman G-band splitting, similar to that observed in single-walled carbon nanotubes. Raman measurements and calculations based on the force-constant model demonstrate that the absorbed aromatic molecules are responsible for the G-band splitting by removing the energy degeneracy of in-plane longitudinal and transverse optical phonons at the Gamma point.