Predicting bondons by <scp>G</scp>oldstone mechanism with chemical topological indices

Putz, Mihai V.; Ori, Ottorino

doi:10.1002/qua.24794

Cited by 17 publications

(4 citation statements)

References 30 publications

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“…Moreover, it has half-integer Hall conductance, which indicates promising applications in nanoelectronics. Graphene is also proposed to be a topological insulator (TI) with a band gap opening at the Dirac point by strain or functional group modification with spin-orbit coupling (SOC) [ 13 , 14 , 15 ]. However, the gap is too small to be detected, let alone having applications at room temperature.…”

Section: Introductionmentioning

confidence: 99%

Tunable Electronic and Topological Properties of Germanene by Functional Group Modification

Ren

Zhang

et al. 2018

Nanomaterials

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Electronic and topological properties of two-dimensional germanene modified by functional group X (X = H, F, OH, CH3) at full coverage are studied with first-principles calculation. Without considering the effect of spin-orbit coupling (SOC), all functionalized configurations become semiconductors, removing the Dirac cone at K point in pristine germanene. We also find that their band gaps can be especially well tuned by an external strain. When the SOC is switched on, GeX (X = H, CH3) is a normal insulator and strain leads to a phase transition to a topological insulator (TI) phase. However, GeX (X = F, OH) becomes a TI with a large gap of 0.19 eV for X = F and 0.24 eV for X = OH, even without external strains. More interestingly, when all these functionalized monolayers form a bilayer structure, semiconductor-metal states are observed. All these results suggest a possible route of modulating the electronic properties of germanene and promote applications in nanoelectronics.

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Section: Introductionmentioning

confidence: 99%

Tunable Electronic and Topological Properties of Germanene by Functional Group Modification

Ren

Zhang

et al. 2018

Nanomaterials

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“…Such intriguing topological phenomena may relate to the formation and propagation of the quasi-quantum bosonic particle called the bondon [24], carrying certain topological chemical bonding information along a chemical structure-with more thermochemical observable effects when it relates to extended graphenic systems [25,26]. Bondonic theory may also eventually explain the homologies of chemical structures, as proven by the aid of the symmetry breaking mechanism, thus balancing the fermionic vs. bosonic (in)formation with direct influence on the aromatic or reactivity degree of a certain compound [27].…”

Section: Results: Topological Similarities Between Toroidal and Klein Bottle Polyhexesmentioning

confidence: 99%

Topological Symmetry Transition between Toroidal and Klein Bottle Graphenic Systems

Putz

Ori²

2020

Symmetry

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In the current study, distance-based topological invariants, namely the Wiener number and the topological roundness index, were computed for graphenic tori and Klein bottles (named toroidal and Klein bottle fullerenes or polyhexes in the pre-graphene literature) described as closed graphs with N vertices and 3N/2 edges, with N depending on the variable length of the cylindrical edge LC of these nano-structures, which have a constant length LM of the Möbius zigzag edge. The presented results show that Klein bottle cubic graphs are topologically indistinguishable from toroidal lattices with the same size (N, LC, LM) over a certain threshold size LC. Both nano-structures share the same values of the topological indices that measure graph compactness and roundness, two key topological properties that largely influence lattice stability. Moreover, this newly conjectured topological similarity between the two kinds of graphs transfers the translation invariance typical of the graphenic tori to the Klein bottle polyhexes with size LC ≥ LC, making these graphs vertex transitive. This means that a traveler jumping on the nodes of these Klein bottle fullerenes is no longer able to distinguish among them by only measuring the chemical distances. This size-induced symmetry transition for Klein bottle cubic graphs represents a relevant topological effect influencing the electronic properties and the theoretical chemical stability of these two families of graphenic nano-systems. The present finding, nonetheless, provides an original argument, with potential future applications, that physical unification theory is possible, starting surprisingly from the nano-chemical topological graphenic space; thus, speculative hypotheses may be drawn, particularly relating to the computational topological unification (that is, complexification) of the quantum many-worlds picture (according to Everett’s theory) with the space-curvature sphericity/roundness of general relativity, as is also currently advocated by Wolfram’s language unification of matter-physical phenomenology.

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“…Later, a number of degree-based and degree sum-based descriptors, like the group of Zagreb, atomic bond connectivity, harmonic, and others, evolved, each displaying a distinct set of relationships [26]. A substantial amount of research into degree-based and degree sum-based topological descriptors has found correlations between these measures and a wide variety of physical and chemical properties, such as stability, boiling points, heat formation, band gaps, etc., of the investigated molecules and compounds [27][28][29].…”

Section: Introductionmentioning

confidence: 99%

Predictive analytics of conductance and HOMO-LUMO gaps with topological descriptors of porphyrin nanosheets

Junias,

Clement

2023

Phys. Scr.

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Porphyrins are planar tetrapyrolic aromatic molecules that serve as a host for the formation of metal coordination complexes, which enable additional capabilities. The 2D porphyrin derivative sheets attracted interest due to their versatility and capacity to interact with other chemicals due to the existence of a core metal ion. Topological descriptors are employed as a predictive technique to determine the physical, chemical, and structural characteristics of molecules by considering the molecular structure of compounds as molecular graphs. This paper investigates the degree and degree sum based descriptors of some potential porphyrin derivative nanosheets, using the edge partition method. We also demonstrate a predictive model for analyzing the electrical conductance of porphyrin derivative nanosheets using degree and degree sum based topological descriptors. Furthermore, the Shannon's information entropies of these porphyrin derivatives are investigated, and the HOMO-LUMO gap of these nanostructures is predicted using these entropy.

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Predicting bondons by Goldstone mechanism with chemical topological indices

Cited by 17 publications

References 30 publications

Tunable Electronic and Topological Properties of Germanene by Functional Group Modification

Tunable Electronic and Topological Properties of Germanene by Functional Group Modification

Topological Symmetry Transition between Toroidal and Klein Bottle Graphenic Systems

Predictive analytics of conductance and HOMO-LUMO gaps with topological descriptors of porphyrin nanosheets

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