Stability and bonding of new superalkali phosphide species

Abstract

New superalkali phosphide species with the molecular formulas F2Li3P, F2Li3P2, and F4Li6P were investigated. Using the CBS-QB3 composite method to optimize geometry and energetic parameters, four monophosphides, two diphosphides, and one disuperalkali phosphide were discovered that contain intriguing structural features, including hyperlithiation, phosphorus-phosphorus bonds, and planar tetracoordinated phosphorus. It is believed that these features lend to the stability of these structures and may warrant further experimental investigation of these phosphide species to determine if they could play some role in the development of novel chemical reactions and/or materials.

Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study

“…through DVMxα calculations. The superalkali clusters materials are of prime interest and show significant applications in numerous fields including, catalysis, 32 reduction of CO 2 and N 2 , 33 hydrogen storage materials, and nonlinear optics. 34 Thus, being excess electron compounds superalkali clusters can be adopted for making high-performance nonlinear optical materials.…”

Recent Progress on the Design, Characterization, and Application of Superalkalis

“…The proton affinity and gas‐phase basicity values of these species were calculated to be larger than those of alkali hydroxides such as LiOH, suggesting that they are stronger bases, and thus, are termed “superbases” . Moreover, superalkalis can also form hydrides, oxides, phosphides, endofullerenes, and endoborospherene with various interesting properties for use in catalysts, capacitors, reductants, nonlinear optics, or other unique functions.…”

Numerical Calculation of Three-Dimensional Ground State Potential Energy Function of Na2F System

“…The first thing we should do is to build precise PES when we studied reaction kinetics characteristics. In the past ten years, some studies on polarization molecular science of the system offer Na 2 F system structure and the dynamic response process [8][9][10][11][12][13][14]. Through investigation, we learned that most of the potential energy surface of Na 2 F system before is studied using semiempirical fitting.…”