The decisive role of 4f-covalency in the structural direction and oxidation state of XPrO compounds (X: group 13 to 17 elements)-Reference-Cited by-同舟云学术

The decisive role of 4f-covalency in the structural direction and oxidation state of XPrO compounds (X: group 13 to 17 elements)

Published:2020 Issue:47 Volume:22 Page:27746-27756
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zhang Wen-Jing¹²³,Wang Guan-Jun⁴⁵⁶⁷³^ORCID,Zhang Ping⁸⁹¹⁰³,Zou Wenli¹¹¹²¹³³^ORCID,Hu Shu-Xian¹²³¹⁴¹⁵^ORCID

Affiliation:

1. Beijing Computational Science Research Center

2. Beijing 100193

3. China

4. Department of Chemistry

5. Shanghai Key Laboratory of Molecular Catalysts and Innovative Materials

6. Fudan University

7. Shanghai 200433

8. Laboratory of Computational Physics

9. Institute of Applied Physics and Computational Mathematics

10. Beijing 100088

11. Institute of Modern Physics

12. Northwest University, and Shaanxi Key Laboratory for Theoretical Physics Frontiers

13. Xi’an

14. Department of Physics

15. University of Science and Technology Beijing

Abstract

Through a theoretical study, the molecular structures of XPrO are found to be correlated with the Pr oxidation state; compounds with higher oxidation state have more important 4f involvement in the chemical bonding and thus the structure becomes more linear.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP04700G

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