Computational mining of endohedral C<sub>70</sub> electrides: tri-metal alkali and alkaline-earth encapsulation-Reference-Cited by-同舟云学术

Computational mining of endohedral C₇₀ electrides: tri-metal alkali and alkaline-earth encapsulation

Published:2022 Issue:44 Volume:51 Page:16836-16844
ISSN:1477-9226
Container-title:Dalton Transactions
language:en
Short-container-title:Dalton Trans.

Author:

Sa Baisheng¹^ORCID,Yang Zhanlin¹,Zhang Ying¹,Si Yitao²³,Li Hengyi⁴,Zhu Changfeng⁵,Wen Cuilian¹^ORCID,Wu Bo¹,Yu Tao³⁶^ORCID

Affiliation:

1. Key Laboratory of Eco-Materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, P. R. China

2. International Research Center for Renewable Energy, State Key Laboratory of Multiphase Flow, Xi'an Jiaotong University, Xi'an 710049, P. R. China

3. State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an Modern Chemistry Research Institute, Xi'an 710065, P. R. China

4. Fujian Applied Technology Engineering Center of Power Battery Materials, Fujian College of Water Conservancy and Electric Power, Yongan, Fujian 366000, P. R. China

5. Xiamen Funano New Materials Technology Co., Ltd, Xiamen 361006, P. R. China

6. School of Chemistry and Chemical Engineering, Southeast University, Nanjing 211189, P. R. China

Abstract

Based on the atoms in molecules analysis, electron localization functions, and nonlinear optical property analysis, M3@C70 (M = Li, Be, Mg, Ca) fullerenes are identified as electrides.

Funder

Fuzhou University

Natural Science Foundation of Fujian Province

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Inorganic Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/DT/D2DT02919G

Reference57 articles.

1. Low temperature (−80°C) thermionic electron emission from alkalides and electrides

2. 2D Electrides as Promising Anode Materials for Na-Ion Batteries from First-Principles Study

3. Electronic Anisotropy and Superconductivity in One-Dimensional Electride Ca3Si

4. Unique nanocages of 12CaO·7Al2O3 boost heterolytic hydrogen activation and selective hydrogenation of heteroarenes over ruthenium catalyst

5. Activation and splitting of carbon dioxide on the surface of an inorganic electride material

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