We compute, based on density-functional electronic-structure calculations, the Coulomb couplings in the h, highest occupied orbital of molecular C(60). We obtain a multiplet-averaged Hubbard U approximate to 3 eV, and four Hund-rule-like intramolecular multiplet-splitting terms, each of the order of a few hundred millielectronvolts. According to these couplings, all C(60)(n+) ions should possess a high-spin ground state if kept in their rigid undistorted form. Even after molecular distortions are allowed, however, the Coulomb terms still appear to be somewhat stronger than the previously calculated Jahn-Teller couplings, the latter favouring low-spin states. Thus for example in C(60)(2+), unlike C(60)(2-), the balance between the Hund rule and Jahn-Teller yields, even if marginally, a high-spin ground state. That seems surprising in view of reports of superconductivity in field-doped C(60)(n+) systems.
|Titolo:||Coulomb couplings in positively charged fullerene|
|Autori:||Luders M; Bordoni A; Manini N; DAL CORSO A; Fabrizio M; Tosatti E|
|Data di pubblicazione:||2002|
|Digital Object Identifier (DOI):||10.1080/1364281021000020262|
|Appare nelle tipologie:||1.1 Journal article|