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Theoretical study of the valence ionization energies and electron affinities of linear C2n+1 (n=1–6) clusters

Authors: Ohno, M.; Zakrzewski, V.G.; Ortiz, J.V.; von Niessen, W.;

Theoretical study of the valence ionization energies and electron affinities of linear C2n+1 (n=1–6) clusters

Abstract

The valence level hole spectral functions of linear C2n+1 (n=1–6) clusters are calculated by the ab initio third order algebraic diagrammatic construction [ADC(3)] Green function method and the outer-valence Green function (OVGF) method using an extended basis set. The vertical electron affinities of linear C2n+1 (n=1–6) clusters are also evaluated by the same methods. With an increase of the number of carbon atoms, the KT energy levels become more closely spaced and start to form quasi-continua. The original spectral strength of the main line becomes distributed over several lines of comparable intensity. With an increase of the number of carbon atoms, the one-electron (or even quasi-particle) picture of the ionization breaks down because of the interaction between the initial single hole level and the final two-hole-one-particle levels. The spectral intensity of the first four ionization levels remains fairly constant independent of the number of carbon atoms. The agreement of the affinities of C2n+1 (n=1–6) with experiment is in general very good. Two anionic states are found to be bound for C9, C11 and C13.

Country
Australia
Keywords

541

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Powered by OpenAIRE graph
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
36
Average
Top 10%
Top 10%
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