Polarizability of quasi-1D nanostructures (C60)n in terms of molecular and periodic paradigms

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Polarizability of quasi-1D nanostructures (C60)n in terms of molecular and periodic paradigms. / Сабиров, Денис; Порсев, Виталий Вениаминович; Тухбатуллина, Алина; Эварестов, Роберт Александрович.

In: Fullerenes Nanotubes and Carbon Nanostructures, 14.08.2024.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{5b95c05a005b4661bd5e317dd4798eab,

title = "Polarizability of quasi-1D nanostructures (C60)n in terms of molecular and periodic paradigms",

abstract = "The polarizability exaltation (increase) is typical for oligomers (C60)n. It comprises the superadditive polarizability growth with n. This phenomenon was previously studied only for the molecular models of the (C60)n oligomers. In the present work, we compare the DFT-computed polarizability, obtained for molecules (C60)n and periodic model of quasi-1D covalently-bonded fullerene chains. We found that the increment of the (C60)n mean polarizability growth (95.88 {\AA}3 for n = 6) approaches the value, obtained for the periodic model, 97.49 {\AA}3. According to the periodic computations, polymer (C60)n should be a semiconductor with the direct band gap at the Γ point (the computed energy gap value is 1.41 eV).",

keywords = "Fullerene oligomer, fullerene polymer, non-additivity, periodic model, polarizability",

author = "Денис Сабиров and Порсев, {Виталий Вениаминович} and Алина Тухбатуллина and Эварестов, {Роберт Александрович}",

year = "2024",

month = aug,

day = "14",

doi = "10.1080/1536383X.2024.2391061",

language = "English",

journal = "Fullerenes Nanotubes and Carbon Nanostructures",

issn = "1536-383X",

publisher = "Taylor & Francis",

}

RIS

TY - JOUR

T1 - Polarizability of quasi-1D nanostructures (C60)n in terms of molecular and periodic paradigms

AU - Сабиров, Денис

AU - Порсев, Виталий Вениаминович

AU - Тухбатуллина, Алина

AU - Эварестов, Роберт Александрович

PY - 2024/8/14

Y1 - 2024/8/14

N2 - The polarizability exaltation (increase) is typical for oligomers (C60)n. It comprises the superadditive polarizability growth with n. This phenomenon was previously studied only for the molecular models of the (C60)n oligomers. In the present work, we compare the DFT-computed polarizability, obtained for molecules (C60)n and periodic model of quasi-1D covalently-bonded fullerene chains. We found that the increment of the (C60)n mean polarizability growth (95.88 Å3 for n = 6) approaches the value, obtained for the periodic model, 97.49 Å3. According to the periodic computations, polymer (C60)n should be a semiconductor with the direct band gap at the Γ point (the computed energy gap value is 1.41 eV).

AB - The polarizability exaltation (increase) is typical for oligomers (C60)n. It comprises the superadditive polarizability growth with n. This phenomenon was previously studied only for the molecular models of the (C60)n oligomers. In the present work, we compare the DFT-computed polarizability, obtained for molecules (C60)n and periodic model of quasi-1D covalently-bonded fullerene chains. We found that the increment of the (C60)n mean polarizability growth (95.88 Å3 for n = 6) approaches the value, obtained for the periodic model, 97.49 Å3. According to the periodic computations, polymer (C60)n should be a semiconductor with the direct band gap at the Γ point (the computed energy gap value is 1.41 eV).

KW - Fullerene oligomer

KW - fullerene polymer

KW - non-additivity

KW - periodic model

KW - polarizability

UR - https://www.mendeley.com/catalogue/d4f65a56-3ed4-3411-9e47-4c9f86477444/

U2 - 10.1080/1536383X.2024.2391061

DO - 10.1080/1536383X.2024.2391061

M3 - Article

JO - Fullerenes Nanotubes and Carbon Nanostructures

JF - Fullerenes Nanotubes and Carbon Nanostructures

SN - 1536-383X

ER -

ID: 125629930