Exploring structures and properties of new geodesic polyarenes

Bartosz Trzaskowski; Ludwik Adamowicz; Warren Beck; Krishna Muralidharan; Pierre A. Deymier

doi:10.1016/j.cplett.2014.01.039

Exploring structures and properties of new geodesic polyarenes

Bartosz Trzaskowski, Ludwik Adamowicz, Warren Beck, Krishna Muralidharan, Pierre A. Deymier

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

3 Scopus citations

Abstract

We have employed the self-consistent charge density-functional tight-binding, the density functional theory and the classical molecular dynamics methods to study new geodesic polyarenes, which can be synthesized via the regiospecific cove-region closure and HF elimination. We show that the shape of new polyarenes may be altered and controlled by the presence of C ₆₀ fullerenes. The high intrinsic curvature of the geodesic arenes facilitates fusion with C₆₀ fullerenes. This propensity to fuse is consistent with the hypothesis of an optimal value of the bond-puckering angle at which graphene-like structures show maximum reactivity.

Original language	English (US)
Pages (from-to)	6-12
Number of pages	7
Journal	Chemical Physics Letters
Volume	595-596
DOIs	https://doi.org/10.1016/j.cplett.2014.01.039
State	Published - Mar 18 2014

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2014.01.039

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title = "Exploring structures and properties of new geodesic polyarenes",

abstract = "We have employed the self-consistent charge density-functional tight-binding, the density functional theory and the classical molecular dynamics methods to study new geodesic polyarenes, which can be synthesized via the regiospecific cove-region closure and HF elimination. We show that the shape of new polyarenes may be altered and controlled by the presence of C 60 fullerenes. The high intrinsic curvature of the geodesic arenes facilitates fusion with C60 fullerenes. This propensity to fuse is consistent with the hypothesis of an optimal value of the bond-puckering angle at which graphene-like structures show maximum reactivity.",

author = "Bartosz Trzaskowski and Ludwik Adamowicz and Warren Beck and Krishna Muralidharan and Deymier, {Pierre A.}",

note = "Funding Information: We gratefully acknowledge support for this research from the United States National Science Foundation Division of Materials Research (award # 1148936) and the NSF Grants for Exploratory Research Program (EAGER) . B.T. was also supported by the {\textquoteleft}Mobilno{\'s}{\'c} Plus{\textquoteright} program of the Ministry of Science and Higher Education of Poland .",

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doi = "10.1016/j.cplett.2014.01.039",

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T1 - Exploring structures and properties of new geodesic polyarenes

AU - Trzaskowski, Bartosz

AU - Adamowicz, Ludwik

AU - Beck, Warren

AU - Muralidharan, Krishna

AU - Deymier, Pierre A.

N1 - Funding Information: We gratefully acknowledge support for this research from the United States National Science Foundation Division of Materials Research (award # 1148936) and the NSF Grants for Exploratory Research Program (EAGER) . B.T. was also supported by the ‘Mobilność Plus’ program of the Ministry of Science and Higher Education of Poland .

PY - 2014/3/18

Y1 - 2014/3/18

N2 - We have employed the self-consistent charge density-functional tight-binding, the density functional theory and the classical molecular dynamics methods to study new geodesic polyarenes, which can be synthesized via the regiospecific cove-region closure and HF elimination. We show that the shape of new polyarenes may be altered and controlled by the presence of C 60 fullerenes. The high intrinsic curvature of the geodesic arenes facilitates fusion with C60 fullerenes. This propensity to fuse is consistent with the hypothesis of an optimal value of the bond-puckering angle at which graphene-like structures show maximum reactivity.

AB - We have employed the self-consistent charge density-functional tight-binding, the density functional theory and the classical molecular dynamics methods to study new geodesic polyarenes, which can be synthesized via the regiospecific cove-region closure and HF elimination. We show that the shape of new polyarenes may be altered and controlled by the presence of C 60 fullerenes. The high intrinsic curvature of the geodesic arenes facilitates fusion with C60 fullerenes. This propensity to fuse is consistent with the hypothesis of an optimal value of the bond-puckering angle at which graphene-like structures show maximum reactivity.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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Exploring structures and properties of new geodesic polyarenes

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