Zhenbo Liu

TL;DR: The study widens the application of monolayer Ti2CO2 not only as the battery material, but also as the potential gas sensor or capturer of NH3 with high sensitivity and selectivity.

TL;DR: Using the perfluorinated fullerene cage (C20F20) as the electron hole, the alkali metal atoms (M = Na, K) and superalkali atoms with a smaller vertical detachment energy (VDE) value as the source of the electrons, Wang et al. as discussed by the authors constructed new nonlinear optical (NLO) organic single-caged electride salt molecules (M3O)− and (M 3O)+(e.

TL;DR: A tetrel-hydride interaction was predicted and characterized in the complexes of XH3F···HM at the MP2/aug-cc-pVTZ level and NBO analyses demonstrate that both BD(H-M) → BD*(X-F) and BD-M → BD-H) orbital interactions play the stabilizing role in the formation of the complex.

TL;DR: In this paper, the authors investigated the band gap modulation of O-terminated Ti2C (Ti2CO2) monolayer under biaxial (i.e., 4% and 14% biaaxial strain) and uniaxially (i.,e., 6% and 6%) strain through first-principles simulation.

TL;DR: This paper suggested some measures for enhancing the strength of the halogen bond relative to the hydrogen bond in the H(2)CS-HOX (X = F, Cl, and Br) system by means of quantum chemical calculations.