一类分子图HOMO–LUMO间隙的估计

IF 1.8 3区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR Main Group Metal Chemistry Pub Date : 2022-01-01 DOI:10.1515/mgmc-2022-0011

S. Hameed, A. Alamer, M. Javaid, Uzma Ahmad

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引用次数: 1

摘要

摘要对于任何n阶的简单连通图G，其特征谱μ1≥μ2≥…≥μn，具有中间特征值μH和μL，其中H=⌊（n+1）/2⌋和L=（n+1/2）/2，HOMO–LUMO间隙定义为ΔG=μH=μL。作为一个应用，估计了某些类别的纳米管和纳米托里的HOMO–LUMO间隙的上限。

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

Abstract 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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来源期刊

Main Group Metal Chemistry CHEMISTRY, INORGANIC & NUCLEAR-CHEMISTRY, ORGANIC

CiteScore

4.10

自引率

27.80%

发文量

审稿时长

4 weeks

期刊介绍： This journal is committed to the publication of short communications, original research, and review articles within the field of main group metal and semi-metal chemistry, Main Group Metal Chemistry is an open-access, peer-reviewed journal that publishes in ongoing way. Papers addressing the theoretical, spectroscopic, mechanistic and synthetic aspects of inorganic, coordination and organometallic main group metal and semi-metal compounds, including zinc, cadmium and mercury are welcome. The journal also publishes studies relating to environmental aspects of these metals, their toxicology, release pathways and fate. Articles on the applications of main group metal chemistry, including in the fields of polymer chemistry, agriculture, electronics and catalysis, are also accepted.