arXiv subjects

Douglas J. Klein

Publications and source records attributed to Douglas J. Klein.

7 recordsLinked to original sources

arXiv2025

Lithium Adsorbtion on Polyacenes $\&$ Zig-zag-edge Graphene Strips

The effect of increased electron-density (from adsorbed Li atoms) in polyacenes and in nano-ribbons with zig-zag edge is discussed in terms of resonance theoretical considerations and in terms edge-localized frontier molecular orbitals. The argumentation from simple pictures is finally using the density functional theory (DFT) for anthracene, polyacene polymer and graphene strips. Some discussion is made for zig-zag edge graphene.

physics.chem-ph↗

arXiv2020

Hidden duality and accidental degeneracy in cycloacene and Möbius cycloacene

The accidental degeneracy appearing in cycloacenes as triplets and quadruplets is explained with the concept of segmentation, introduced here with the aim of describing the effective disconnection of $π$ orbitals on these organic compounds. For periodic systems with time reversal symmetry, the emergent nodal domains are shown to divide the atomic chains into simpler carbon structures analog to benzene rings, diallyl chains, anthracene (triacene) chains and tetramethyl-naphtalene skeletal forms. The common electronic levels of these segments are identified as members of degenerate multiplets of the global system. The peculiar degeneracy of Möbius cycloacene is also explained by segmentation. In the last part, it is shown that the multiplicity of energies for cycloacene can be foreseen by studying the continuous limit of the tight-binding model; the degeneracy conditions are put in terms of Chebyshev polynomials. The results obtained in this work have important consequences on the physics of electronic transport in organic wires, together with their artificial realizations.

physics.chem-ph↗

arXiv2018

On the super domination number of graphs

The open neighbourhood of a vertex $v$ of a graph $G$ is the set $N(v)$ consisting of all vertices adjacent to $v$ in $G$. For $D\subseteq V(G)$, we define $\overline{D}=V(G)\setminus D$. A set $D\subseteq V(G)$ is called a super dominating set of $G$ if for every vertex $u\in \overline{D}$, there exists $v\in D$ such that $N(v)\cap \overline{D}=\{u\}$. The super domination number of $G$ is the minimum cardinality among all super dominating sets in $G$. In this article, we obtain closed formulas and tight bounds for the super domination number of $G$ in terms of several invariants of $G$. Furthermore, the particular cases of corona product graphs and Cartesian product graphs are considered.

math.CO↗

arXiv2017

Chains of benzenes with lithium-atom adsorption: Vibrations and spontaneous symmetry breaking

We study effects of different configurations of adsorbates on the vibrational modes as well as symmetries of polyacenes and poly-p-phenylenes focusing on lithium atom adsorption. We found that the spectra of the vibrational modes distinguish the different configurations. For more regular adsorption schemes the lowest states are bending and torsion modes of the skeleton, which are essentially followed by the adsorbate. On poly-p-phenylenes we found that lithium adsorption reduces and often eliminates the torsion between rings thus increasing symmetry. There is spontaneous symmetry breaking in poly-p-phenylenes due to double adsorption of lithium atoms on alternating rings.

physics.chem-ph↗

arXiv2015

Graph Invertibility and Median Eigenvalues

Let $(G,w)$ be a weighted graph with a weight-function $w: E(G)\to \mathbb R\backslash\{0\}$. A weighted graph $(G,w)$ is invertible to a new weighted graph if its adjacency matrix is invertible. A graph inverse has combinatorial interest and can be applied to bound median eigenvalues of a graph such as have physical meanings in Quatumn Chemistry. In this paper, we characterize the inverse of a weighted graph based on its Sachs subgraphs that are spanning subgraphs with only $K_2$ or cycles (or loops) as components. The characterization can be used to find the inverse of a weighted graph based on its structures instead of its adjacency matrix. If a graph has its spectra split about the origin, i.e., half of eigenvalues are positive and half of them are negative, then its median eigenvalues can be bounded by estimating the largest and smallest eigenvalues of its inverse. We characterize graphs with a unique Sachs subgraph and prove that these graphs has their spectra split about the origin if they have a perfect matching. As applications, we show that the median eigenvalues of stellated graphs of trees and corona graphs belong to different halves of the interval $[-1,1]$.

math.CO↗

arXiv2015

Energies for cyclic and acyclic aggregations of adamantane and diamantane units sharing vertices, edges, or six-membered rings

Diamondoids are hydrocarbons having a carbon scaffold comprised from polymer-like composites of adamantane cages. The present paper describes computed total energies and "SWB-tension" energies (often referred to as "strain" energies) for species having $n$ adamantane or diamantane units sharing pairwise: one carbon atom (spiro-[n]adamantane or spiro-[$n$]diamantane); one C-C bond (one-bond-sharing-[$n$]adamantane or one-bond-sharing-[$n$]diamantane); or one chair-shaped hexagon of carbon atoms (1234-helical-cata-[$n$]diamantanes). Each of the five investigated polymer-like types is considered either as an acyclic or a cyclic chain of adamantane- or diamantane-unit cages. With increasing $n$ values, SWB-tension energies for acyclic aggregates are found to increase linearly, while the net SWB-tension energies of cyclic aggregates often go thru a minimum at a suitable value of $n$. In all five cases, a limiting common energy per unit ($E/n$ ) is found to be approached by both cyclic and acyclic chains as $n\to \infty $, as revealed from plots of $E/n$ versus $1/n$ for acyclic chains and of $E/n$ versus $1/n^2$ for cyclic chains.

physics.chem-ph↗

arXiv2014

Resistance distance-based graph invariants of subdivisions and triangulations of graphs

We study three resistance distance-based graph invariants: the Kirchhoff index, and two modifications, namely, the multiplicative degree-Kirchhoff index and the additive degree-Kirchhoff index. In work in press, one of the present authors (2014) and Sun et al. (2014) independently obtained (different) formulas for the Kirchhoff index of subdivisions of graphs. Huang et al. (2014) obtained a formula for the Kirchhoff index of triangulations of graphs. In our paper, first we derive formulae for the additive degree-Kirchhoff index and the multiplicative degree-Kirchhoff index of subdivisions and triangulations, as well as a new formula for the Kirchhoff index of triangulations, in terms of invariants of $G$. Then comparisons are made between each of our Kirchhoffian graph invariants for subdivision and triangulation. Finally, formulae for these graph invariants of iterated subdivisions and triangulations of graphs are obtained.

math.CO↗