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A Simple Scheme for FInding Magnetic Aromatic Hydrocarbon Molecules

preprint
submitted on 29.06.2019 and posted on 01.07.2019 by Alexandra Valentim, Gisela A. Bocan, Javier D. Fuhr, Daniel J. Garcia, Manoranjan Kumar, Geetanjali Giri, Suryanarayanasastry Ramasesha

The smallest magnetic aromatic hydrocarbons reported to date consist of at least six fused- azulene. In order to determine the magnetic state of a given molecule computationally- demanding state-of-the-art methods, such as DMRG or DFT, are required. We introduce a simple computational procedure to screen large sets of molecules and identify likely can- didates worthy of more sophisticated (and costly) analysis. We consider smaller molecules that combine azulene and naphtalene and find two new magnetic molecules.

Funding

CONICET, PICT 2012/1069

CNPq Grant PDJ number 403825/2014-8 and 153199/2018-0

India Department of Science and Technology.

History

Email Address of Submitting Author

alexandravalentim@gmail.com

Institution

Universidade Federal da Paraíba

Country

Brazil

ORCID For Submitting Author

0000-0002-7729-6351

Declaration of Conflict of Interest

no conflict of interest

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