An estimation of HOMO–LUMO gap for a class of molecular graphs
For any simple connected graph G of order n, having eigen spectrum μ 1 ≥ μ 2 ≥ ⋯ ≥ μ n with middle eigenvalues μ H and μ L, where H = ⌊(n + 1)/2⌋ and L = ⌈(n + 1)/2⌉, the HOMO–LUMO gap is defined as as ΔG = μ H...
Main Authors: | , , , |
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Format: | Article |
Language: | English |
Published: |
De Gruyter
2022-07-01
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Series: | Main Group Metal Chemistry |
Subjects: | |
Online Access: | https://doi.org/10.1515/mgmc-2022-0011 |
Summary: | For any simple connected graph G of order n, having eigen spectrum μ
1 ≥ μ
2 ≥ ⋯ ≥ μ
n with middle eigenvalues μ
H and μ
L, where H = ⌊(n + 1)/2⌋ and L = ⌈(n + 1)/2⌉, the HOMO–LUMO gap is defined as as ΔG = μ
H = μ
L. In this article, a simple upper bound for the HOMO–LUMO gap corresponding to a special class of connected bipartite graphs is estimated. As an application, the upper bounds for the HOMO–LUMO gap of certain classes of nanotubes and nanotori are estimated. |
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ISSN: | 2191-0219 |