Exploration of adsorption behavior, electronic nature and NLO response of hydrogen adsorbed Alkali metals (Li, Na and K) encapsulated Al12N12 nanocages

IF 2.4 Q3 Computer Science

Journal of Theoretical & Computational Chemistry Pub Date : 2020-10-07 DOI:10.1142/s0219633620500315

Riaz Hussain, Muhammad Imran, M. Mehboob, Muhammad Ali, Riaz Hussain, Muhammad Usman Khan, K. Ayub, M. Yawer, M. Saleem, A. Irfan

引用次数: 30

Abstract

Due to the increasing demand of Al12N12 in optoelectronics and sensing materials, we intended to investigate the adsorption behavior, electronic nature and NLO response of hydrogen and different me...

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氢吸附碱金属（Li、Na和K）包封Al12N12纳米笼的吸附行为、电子性质和非线性光学响应的探索

由于Al12N12在光电子和传感材料中的需求不断增加，我们打算研究氢的吸附行为、电子性质和非线性光学响应，以及不同的材料。。。

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

Journal of Theoretical & Computational Chemistry 化学-化学综合

CiteScore

1.70

自引率

0.00%

发文量

审稿时长

3 months

期刊介绍： The Journal of Theoretical and Computational Chemistry (JTCC) is an international interdisciplinary journal aimed at providing comprehensive coverage on the latest developments and applications of research in the ever-expanding field of theoretical and computational chemistry. JTCC publishes regular articles and reviews on new methodology, software, web server and database developments. The applications of existing theoretical and computational methods which produce significant new insights into important problems are also welcomed. Papers reporting joint computational and experimental investigations are encouraged. The journal will not consider manuscripts reporting straightforward calculations of the properties of molecules with existing software packages without addressing a significant scientific problem. Areas covered by the journal include molecular dynamics, computer-aided molecular design, modeling effects of mutation on stability and dynamics of macromolecules, quantum mechanics, statistical mechanics and other related topics.