Dissociation of dinitrogen on iron clusters: a detailed study of the Fe16 + N2 case-Reference-Cited by-同舟云学术

Dissociation of dinitrogen on iron clusters: a detailed study of the Fe16 + N2 case

Published:2021 Issue:3 Volume:23 Page:2166-2178
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Chen Bole¹²³⁴,Gutsev Gennady L.⁵⁶⁷⁸^ORCID,Sun Weiguo¹²³⁴^ORCID,Kuang Xiaoyu¹²³⁴^ORCID,Lu Cheng⁹¹⁰¹¹⁴^ORCID,Gutsev Lavrenty G.¹²¹³¹⁴¹⁵¹⁶^ORCID,Aldoshin Sergey M.¹²¹³¹⁴^ORCID,Ramachandran Bala R.¹⁵¹⁶¹⁷⁸^ORCID

Affiliation:

1. Institute of Atomic and Molecular Physics

2. Sichuan University

3. Chengdu 610065

4. China

5. Department of Physics

6. Florida A&M University

7. Tallahassee

8. USA

9. School of Mathematics and Physics

10. China University of Geosciences (Wuhan)

11. Wuhan 430074

12. Institute of Problems of Chemical Physics of Russian Academy of Sciences

13. Chernogolovka

14. Russia

15. Institute for Micromanufacturing

16. Louisiana Tech University

17. Ruston

Abstract

The coalescence of two Fe₈N as well as the structure of the Fe₁₆N₂ cluster was studied using density functional theory with the generalized gradient approximation and a basis set of triple-zeta quality.

Funder

National Science Foundation

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/2021/CP/D0CP05427E

Reference90 articles.

1. Environment-friendly bulk Fe16N2 permanent magnet: Review and prospective

2. First-principles study on the elastic and electronic properties of hexagonal ε-Fe3N