Hybridization-related correction to the jellium model for fullerenes

We introduce a new type of correction for a more accurate description of fullerenes within the spherically symmetric jellium model. This correction represents a pseudopotential which originates from the comparison between an accurate ab initio calculation and the jellium model calculations. It is sh...

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Bibliographic Details
Published in:Journal of physics. B, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2012-11, Vol.45 (21), p.215101-1-8, Article 215101
Main Authors: Verkhovtsev, A V, Polozkov, R G, Ivanov, V K, Korol, A V, Solov'yov, A V
Format: Article
Language:English
Subjects:
Carbon
Fullerenes
hybridization
Jellium
jellium model
Mathematical models
Orbitals
Pseudopotentials
quantum-chemical calculations
structured pseudopotential
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Summary:We introduce a new type of correction for a more accurate description of fullerenes within the spherically symmetric jellium model. This correction represents a pseudopotential which originates from the comparison between an accurate ab initio calculation and the jellium model calculations. It is shown that such a correction to the jellium model allows one to account, at least partly, for the sp2-hybridization of carbon atomic orbitals. Therefore, it may be considered as a more physically meaningful correction as compared with a structureless square-well pseudopotential which has been widely used earlier.
ISSN:0953-4075
1361-6455
DOI:10.1088/0953-4075/45/21/215101