Engineering novel alkalides with superalkali clusters: Ab initio insights into nonlinear optical responses

IF 1.9 4区化学 Q4 CHEMISTRY, PHYSICAL

Molecular Simulation Pub Date : 2024-08-22 DOI:10.1080/08927022.2024.2390948

Harshita Srivastava, Ambrish Kumar Srivastava

引用次数: 0

Abstract

We designed novel alkalides such as FLi2-M-OLi3 and FLi2-M-NLi4 (M = Li, Na, K), along with OLi3-M-NLi4 (M = Li, Na) by interacting alkali metal atoms with heterogeneous superalkali clusters in ani...

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利用超碱团簇设计新型烷化物：非线性光学响应的 Ab initio 见解

我们设计了新型烷化物，如 FLi2-M-OLi3 和 FLi2-M-NLi4（M = Li、Na、K），以及 OLi3-M-NLi4（M = Li、Na）。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Molecular Simulation 化学-物理：原子、分子和化学物理

CiteScore

3.80

自引率

9.50%

发文量

128

审稿时长

3.1 months

期刊介绍： Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation. Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics. The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged. Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.

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