Modified participation ratio approach: application to edge-localized states in carbon nanoclusters

• Published in: Functional Materials
• Date: 2016
• Main Author: Luzanov, A.V.
• Format: Article
• Language: English
• Published: НТК «Інститут монокристалів» НАН України 2016
• Subjects: Modeling and simulation
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/121512
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Modified participation ratio approach: application to edge-localized states in carbon nanoclusters / A.V. Luzanov // Functional Materials. — 2016. — Т. 23, № 4. — С. 599-611. — Бібліогр.: 57 назв. — англ.

For nanoclusters and solids, the localization analysis of one-electron states, or MOs (molecular orbitals), is frequently provided by using the so-called participation ratio (PR) index. To this conventional PR approach, we add for each MO the new index σIPR which we define as an average fluctuation...