Theoretical study of the electronic conduction through organic nanowires

Chamani, Z.; Bayat, Z.; Mahdizadeh, Sayyed Jalil

doi:10.1134/s0022476614030226

Cited by 6 publications

(5 citation statements)

References 46 publications

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“…For the unmodified PAnS polymer, both HOMO and LUMO are completely delocalized all along the molecular backbone, thus gaining the ability to function as a conduction channel in the electron transfer process. [59] The insertion of the cyano electron-withdrawing groups (PAnSCN) led to a withdraw of the HOMO frontier energy exclusively towards benzene ring accompanied with an increase of the gap energy from 1.86 eV (for PAnS) to 1.94 eV (for PAnSCN). Regarding PAnSCN-Tet, the…”

Section: Geometry Optimization and Electronic Properties Of The Inves...mentioning

confidence: 99%

Effect of Cyano and Tetrazole Side Groups on the Photophysical and Chelating Properties of Anthracene‐Based Polymers

et al. 2023

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This paper covers the conception of new soluble and filmogene conjugated polymers (PAnSCN and PAnSCN‐Tet) for heavy metal sensing application. The prepared materials are based on the highly emissive anthracene chromophore and contain tetrazole and/or cyanide groups in their molecular chain backbones. The effect of the electron withdrawing groups on photophysical properties and the chelating abilities of the elaborated organic materials were investigated. The optical analysis shows that the CN groups reduced slightly the optical band‐gap of the polymer, however the steric hindrance of tetrazole units dominates their electronic effects leading to a blue‐shift of its absorption spectrum. Also, the electrochemical study reveals a considerable electronic affinity increase by 0.84 eV when passing from PAnSCN into PAnSCN‐Tet. DFT calculations has been employed to estimate the optimized macromolecular structure of both polymers and a notable change in geometry in terms of planarity was observed depending on the incorporated withdrawing group. The synthesized polymers were studied as optical sensors. The changes in the photoluminescence intensity were used to evaluate the binding affinity of the two materials to different metal ions. The obtained results showed considerable decrease in photoluminescence (quenching) responses with Mn2+ cations a short time after adding the cations to both polymer solutions with better sensitivity and selectivity in the case of the PAnSCN‐Tet.

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Section: Geometry Optimization and Electronic Properties Of The Inves...mentioning

confidence: 99%

Effect of Cyano and Tetrazole Side Groups on the Photophysical and Chelating Properties of Anthracene‐Based Polymers

et al. 2023

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“…In material science, frontier molecular orbitals (FMOs) have been used to become important information on the charge transport properties of molecules (Chamani Z., et al 2014) which is mainly associated with highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) ( Eliziane S.,et al, 2019, Caruso F.,et al,2014.Therefore, in order to understand and examine the nature of the FMOs (HOMO-2, HOMO-1, HOMO, LUMO, LUMO+1, LUMO+2) has been depicted in Fig. 2.…”

Section: B Frontier Molecular Orbital (Fmo) and Energetic Analysismentioning

confidence: 99%

Study of electronic structure, electrical characteristics and transport properties of heteroatoms (N, O & S) based Anthracene molecular Nanowires-A DFT Study

Palaniappan,

Balakrishnan,

Karuppannan

et al. 2022

JSR

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For designing the electronic devices using molecular wires, it is important to understand the electronic properties at the molecular level. In this paper, the simulation methodology for analyzing the electrical conductivity of anthracene conjugated molecule sandwich between Au atoms via linker Sulfur atom, is proposed. This theoretical analysis is carried out for different applied electric field ranges from 0 to 0.26 VÅ-1 to metal electrode Au atom using density functional theory (DFT). The effect of external applied electric field towards the structural variation of metal attached anthracene molecule [WH] is well explored and compared the results with that of hetero atoms [N, S, and O] substituted heterocyclic systems [HAA, HTA and HOA]. Further, the ability of electron flow through these systems were explored from the analysis frontier molecular orbitals and density of states (DOS). The bonding nature of the studied molecules were well described from the QTAIM analysis and finally the reactive sites for electrophilic and nucleophilic attack was identified from the simulation of molecular electrostatic potential surface. Non-covalent interaction (NCI-RDG) analysis is addressed to characterize the interactions in heteroatom substituted anthracene based molecular nanowires. In our overall study, the outcomes are exposing that the significates feature and importance of electrical conductivity nature and transport characteristic of hetero-atoms (N, S, O) substituted anthracene based molecular nanowires.

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“…The HOMO-LUMO gap (HLG) of a molecule which directs the charge transport properties of the molecular nano wire [17][18][19]. Henceforth, it is vital to examine the alterations in HLG and molecular orbital energy levels for the external fields.…”

Section: Frontier Molecular Orbital Analysismentioning

confidence: 99%

Density functional analysis of conducting molecules: A Theoretical Investigation via QTAIM approach

PALANİAPPAN¹,

Balakrishnan²,

KARUPPANNAN³

et al. 2022

Turkish Computational and Theoretical Chemistry

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The assessment of quaterphenyl and quarter (1,4 dithiine) molecules joining the spatial dissemination of electron inside the framework, was finished using Density Functional analysis incorporated with LANL2DZ premise set joined with the Bader's AIM theory. All the examinations were carried out within growing electric field from 0.05-0.26VÅ −1 . The chemical nature and the topological assessment of the nano wire were studied in detail by subjecting the same to external electric field to prove the possible commercial importance of the structure in the field of nanoelectronics. HOMO-LUMO assessment was made to choose the way in which the one-dimensional nanowires show conductivity. The I-V characteristic plot and ESP surface were generated to study the conducting nature of the nanowires.

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Theoretical study of the electronic conduction through organic nanowires

Cited by 6 publications

References 46 publications

Effect of Cyano and Tetrazole Side Groups on the Photophysical and Chelating Properties of Anthracene‐Based Polymers

Effect of Cyano and Tetrazole Side Groups on the Photophysical and Chelating Properties of Anthracene‐Based Polymers

Study of electronic structure, electrical characteristics and transport properties of heteroatoms (N, O & S) based Anthracene molecular Nanowires-A DFT Study

Density functional analysis of conducting molecules: A Theoretical Investigation via QTAIM approach

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