An estimation of HOMO–LUMO gap for a class of molecular graphs

Autor: Hameed Saira, Alamer Ahmed, Javaid Muhammad, Ahmad Uzma
Jazyk: angličtina
Rok vydání: 2022
Předmět:
Zdroj: Main Group Metal Chemistry, Vol 45, Iss 1, Pp 100-105 (2022)
Druh dokumentu: article
ISSN: 2191-0219
DOI: 10.1515/mgmc-2022-0011
Popis: 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.
Databáze: Directory of Open Access Journals