Molecular electric conductance and long-bond structure counting for conjugated-carbon nano-structures

Morikawa, Tetsuo; Narita, Susumu; Klein, Douglas J.

doi:10.1016/j.cplett.2004.12.102

Cited by 26 publications

(37 citation statements)

References 26 publications

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“…[1] above. The Landauer result relates the conductance G = δI/δV of a mesoscopic system with two contacts to a sum involving the matrix elements S αβ of a scattering matrix S(X 1 , X 2 ).…”

Section: Mccaskill-march Theory In Eq (2) Related To Brouwer's Discumentioning

confidence: 92%

“…This is closely related to Ref. [1] in that the Landauer formula for G is there again connected with chemical bond-order theory. But there is no account in Ref.…”

mentioning

confidence: 89%

“…(2), at least in its simplest form, neglects electron-electron interaction, both Refs. [1,2] stress that such electron correlation must be included to reduce the present discrepancies between available experimental data and theory. In particular, in Ref.…”

mentioning

confidence: 99%

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Molecular conductance in relation to inverse transport theory and to chemical bond order

Klein

March

2011

Int J of Quantum Chemistry

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McCaskill and March (MM) have derived a resistivity theory in the form of a quotient, the numerator of which is a force-force correlation function. The denominator has the form 1 − b, where MM forge a link between the quantity b and bound states. Evidently, as b tends to unity, one approaches a metal-insulator transition, which has potential relevance for molecular conductance. In addition, Klein was involved in early work in this area, in which contact is established with chemical bond order. Practical examples of this are discussed in this article.

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Section: Mccaskill-march Theory In Eq (2) Related To Brouwer's Discumentioning

confidence: 92%

“…This is closely related to Ref. [1] in that the Landauer formula for G is there again connected with chemical bond-order theory. But there is no account in Ref.…”

mentioning

confidence: 89%

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Molecular conductance in relation to inverse transport theory and to chemical bond order

Klein

March

2011

Int J of Quantum Chemistry

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“…31 In certain circumstances, knowing a select number of Dewar resonance structures is important in the calculation of special properties, like electric conductance and paradelocalization index. 4,13 Graphene and related π systems have been touted as having electro-optical properties with the potential to revolutionize engineering, computing and electronics. For example, polycyclic aromatic hydrocarbons with open-shell ground state (singlet or triplet biradical) have the potential to be nanoscale replacements for electronically bistable devices already in use for information storage.…”

Section: Resultsmentioning

confidence: 99%

“…Dewar structures consist of long bond (or excited) resonance structures that play a role in elucidating molecular reactivity, spin density, magnetic susceptibility, and electric conductance. 4 While the coefficients of the characteristic polynomial can be computed by summing all the Sachs graphs, the coefficients of the matching polynomial are computed by summing all the Sachs graphs not having cyclic components. Thus, the matching polynomial is considered to be the reference polynomial of the hypothetical acyclic reference structure devoid of cyclic contributions against which the characteristic polynomial of a cyclic/polycyclic structure can be compared for purposes of determining resonance energy.…”

Section: Introductionmentioning

confidence: 99%

Correlations of the Number of Dewar Resonance Structures and Matching Polynomials for the Linear and Zigzag Polyacene Series

Dias¹

2013

Croat. Chem. Acta

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Abstract. Linear and zigzag polyacene series have been the subject of numerous studies because of their contrasting electronic and stability characteristics. The correlation of the properties of these series is examined in regard to their number of Dewar resonance structures (DS). Since resonance-theoretic methods require algorithms for determining the number of Dewar resonance structures (DS), recursion equations for calculating DS for these series are presented for the first time. Excellent correlations between DS and the absorption p-band, ionization energies, Hückel HOMO, Aihara's reduced HOMO-LUMO gap, topological resonance energy (TRE), aromatic stabilization energy (ASE), and the Klein and Randić innate degree of freedom are presented and rationalized. (doi: 10.5562/cca2292)

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Electronic Properties of p‐Xylylene and p‐Phenylene Chains Subjected to Finite Bias Voltages: A New Highly Conducting Oligophenyl Structure

Ramos‐Berdullas

Mandado

2013

Chemistry A European J

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Recently, experimental and theoretical determination of electric currents induced by finite bias voltages in p-xylylene chains attached to gold contacts revealed higher conductance of these systems in comparison with p-phenylene homologous chains. To gain more insight into the conducting properties of these oligophenyl structures, ab initio studies were carried out on the electronic properties of two different p-xylylene-like chains (pX1 and pX2) and the p-phenylene (pP) chain attached to gold contacts, with molecular formulas AuCH2 (C6 H4 )n CH2 Au (n=1-5), Au2 C(C6 H4 )n CAu2 (n=1-5), and Au(C6 H4 )n Au (n=1-5), respectively. The molecules were subjected to finite bias voltages ranging from 0 to 5 V. Analysis of the intramolecular electron transfer and electron delocalization revealed a completely opposite response to electric perturbation of pX2 in comparison with pX1 and pP. Thus, in pX2 the applied voltage causes an increase in the electron delocalization within the rings together with a large electron transfer and energetic stabilization. On the contrary, the same voltages partially destroy the electron delocalization in pX1 and pP, produce a large local electron polarization in the benzene rings, and a smaller energetic stabilization. These differences can be rationalized in terms of the role played by polarized valence bond structures in the total wave function. Theoretical estimation of the I/V profiles indicates that pX2 chains are much better electronic conductors than pX1 and pP.

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Molecular electric conductance and long-bond structure counting for conjugated-carbon nano-structures

Cited by 26 publications

References 26 publications

Molecular conductance in relation to inverse transport theory and to chemical bond order

Molecular conductance in relation to inverse transport theory and to chemical bond order

Correlations of the Number of Dewar Resonance Structures and Matching Polynomials for the Linear and Zigzag Polyacene Series

Electronic Properties of p‐Xylylene and p‐Phenylene Chains Subjected to Finite Bias Voltages: A New Highly Conducting Oligophenyl Structure

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