Simplified computations of spin excitations in high-spin carbon nanoclusters and related systems

• Published in: Functional Materials
• Date: 2015
• Main Author: Luzanov, A.V.
• Format: Article
• Language: English
• Published: НТК «Інститут монокристалів» НАН України 2015
• Subjects: Modeling and simulation
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/119707
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Simplified computations of spin excitations in high-spin carbon nanoclusters and related systems / A.V. Luzanov // Functional Materials. — 2015. — Т. 22, № 4. — С. 514-523. — Бібліогр.: 61 назв. — англ.

Spin excitation spectra for possible molecule-based magnetic structures are evaluated semiempirically. A simplest spin-flip model with singly-excited configurations (SF-CIS) is used. While only a small amount of electron correlation is captured by the SF-CIS scheme, it turns out to be practically us...