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Charge vs. spin density waves in the fullerene polymer
Author(s) -
Surján Péter R.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)63:2<425::aid-qua13>3.0.co;2-7
Subject(s) - fullerene , ultra high frequency , hamiltonian (control theory) , charge density , amplitude , charge (physics) , molecular physics , condensed matter physics , spin density , band gap , materials science , chemistry , atomic physics , physics , quantum mechanics , telecommunications , mathematical optimization , mathematics , computer science
Using an effective model Hamiltonian, we performed bond‐length‐optimized RHF and UHF band structure calculations to describe the electronic structure of the fullerene polymer (C 60 ) x . For the doped system, the RHF calculations predict a gap on the 100 meV scale, in good agreement with experimental data, and show a special kind of charge‐density‐wave solution. At certain geometries, when the intercage conjugation is hindered, the RHF calculations are triplet instable: A carefully chosen initial guess to UHF leads to a small‐amplitude spin‐density‐wave solution. © 1997 John Wiley & Sons, Inc.