Structure and Electronic Characteristics of Coronoid Polycyclic Aromatic Hydrocarbons as Potential Models of Graphite Layers with Hole Defects

Abstract

While the literature on coronoid hydrocarbons is comprehensively surveyed, new enumeration results on select coronoid classes are presented. The first examples of Kekulean polycyclic (even-carbon) alternant hydrocarbons with doubly degenerate zero eigenvalues at the HMO level are identified. The parallelism between a molecule removed and the antimolecule hole left in formation of a graphite vacancy defect is elaborated. It is argued that the formation of a single carbon atom vacancy hole defect in graphite should be facile because it would entail a minimum electronic reorganization. These results are supported by a substantial amount of eigenvalue calculations. This work provides a unique overview for the class of coronoid hydrocarbons.

Concealed Coronoid Hydrocarbons with Enhanced Antiaromatic Circuit Contributions as Models for Schottky Defects in Graphenes

“…We have argued that circumcoronaphene (C 72 H 24 ) [2,20], the C 44 H 20 coronoid in Fig. (1) and its dicircum C 136 H 32 successor in Fig.…”

On Computation and Analysis of Topological Index‐Based Invariants for Complex Coronoid Systems

“…Intriguingly, the extent of SSE oscillates between single-layered and several-layered species. SSEs for even-layered coronoids [9,[20][21][22] are high, while those for odd-layered ones [5,23,24] are pretty low [23].…”

“…is theory also provides combinatorial and graphtheoretical methods for efficient determination of the relative stabilities of coronoid structures, graphenes, cycloarenes, carbon nanotubes, and nanotori. For further information on the comprehensive research issued on coronoid systems by both Dias with coauthors and Cyvin with coauthors, refer to [21]. In comparison to the computationally intensive quantum chemical calculations, the graph-theoretical techniques are considerably more productive in obtaining the properties of coronoid systems.…”

“…and x ≥ 1. e coronoid structure fluctuates correspondingly to its parameters u, v, w, and x bringing escalation to the particular cases. In [21,33], some particular cases are discussed, and these exclusive models are employed to prognosticate the resonance energy of aromatic molecules. In theoretical chemistry, these models are considered as ideal models to investigate conjugation circuits of π electrons.…”

Using Constraint Programming to Generate Benzenoid Structures in Theoretical Chemistry

“…Chemists refer to benzenoids with at least one hole as coronoids (not to be confused with coronenoids). These molecules are promising model structures of graphene with well-defined holes [12,4,13]. Their enumeration and generation gave rise to several studies (e.g., [6] which enumerates 2-hole coronoids and Fig.…”