A simple scheme for finding magnetic aromatic hydrocarbon molecules-Reference-Cited by-同舟云学术

A simple scheme for finding magnetic aromatic hydrocarbon molecules

Published:2020 Issue:10 Volume:22 Page:5882-5892
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Valentim A.¹²³⁴⁵^ORCID,Bocan G. A.⁵⁶⁷⁸⁹^ORCID,Fuhr J. D.⁵⁶⁷⁸⁹^ORCID,García D. J.⁵⁶⁷⁸⁹^ORCID,Giri G.¹⁰¹¹¹²¹³,Kumar M.¹⁴¹⁵¹³^ORCID,Ramasesha S.¹⁰¹¹¹²¹³

Affiliation:

1. Departamento de Física

2. Universidade Federal da Paraíba

3. João Pessoa-PB

4. Brazil

5. Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET)

6. Argentina

7. Centro Atómico Bariloche and Instituto Balseiro

8. CNEA

9. 8400 Bariloche

10. Solid State and Structural Chemistry Unit

11. Indian Institute of Science

12. Bangalore 560 012

13. India

14. S. N. Bose National Centre for Basic Sciences

15. Kolkata 700098

Abstract

We introduce a simple computational procedure to screen large sets of molecules and identify likely candidates to exhibit magnetism. We consider small molecules that combine azulenes and naphthalenes and find two new magnetic molecules.

Funder

Consejo Nacional de Investigaciones Científicas y Técnicas

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Department of Science and Technology, Ministry of Science and Technology

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/C9CP06065K

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