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Proceedings of the Royal Society A Mathematical Physical and Engineering Sciences
Article . 2015 . Peer-reviewed
License: Royal Society Data Sharing and Accessibility
Data sources: Crossref
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HOMO–LUMO gaps for sub-graphenic and sub-buckytubic species

Authors: Douglas J. Klein; Yujun Yang; Dong Ye;

HOMO–LUMO gaps for sub-graphenic and sub-buckytubic species

Abstract

Many physico-chemical parameters of molecules are determined by or are dependent upon their HOMO–LUMO gaps, as has become of special interest for conjugated-carbon nano-structures obtained from graphene and its congeners. Here, we deduce an elegant yet simple upper-bound estimate to the HOMO–LUMO gaps for such molecular π -networks corresponding to connected subgraphs of graphene. The result elucidates the general situations (involving larger fragments) for which the HOMO–LUMO gap is small.

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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!
9
Top 10%
Top 10%
Top 10%
bronze