Computational study of molecular properties of aggregates of C60 and (16, 0) zigzag nanotube

Henryk A. Witek; Bartosz Trzaskowski; Edyta Małolepsza; Keiji Morokuma; Ludwik Adamowicz

doi:10.1016/j.cplett.2007.08.051

Computational study of molecular properties of aggregates of C₆₀ and (16, 0) zigzag nanotube

Henryk A. Witek, Bartosz Trzaskowski, Edyta Małolepsza, Keiji Morokuma, Ludwik Adamowicz

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Abstract

Molecular properties for two aggregates of C₆₀ and a (16, 0) zigzag nanotube: (a) C₆₀ encapsulated in the nanotube, (b) C₆₀ attached to the outer wall of the nanotube, are studied using the self-consistent charge density-functional tight-binding method with additional dispersion correction. The binding energy for the encapsulated fullerene is -108.3 kcal/mol and for the attached fullerene, only -20.3 kcal/mol. The harmonic vibrational frequencies of the aggregates are found to be almost identical to those obtained for the non-interacting system. Very small extent of the changes upon interaction may pose a challenge to study the aggregated structures using experimental spectroscopic methods.

Original language	English (US)
Pages (from-to)	87-91
Number of pages	5
Journal	Chemical Physics Letters
Volume	446
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2007.08.051
State	Published - Sep 26 2007

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2007.08.051

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title = "Computational study of molecular properties of aggregates of C60 and (16, 0) zigzag nanotube",

abstract = "Molecular properties for two aggregates of C60 and a (16, 0) zigzag nanotube: (a) C60 encapsulated in the nanotube, (b) C60 attached to the outer wall of the nanotube, are studied using the self-consistent charge density-functional tight-binding method with additional dispersion correction. The binding energy for the encapsulated fullerene is -108.3 kcal/mol and for the attached fullerene, only -20.3 kcal/mol. The harmonic vibrational frequencies of the aggregates are found to be almost identical to those obtained for the non-interacting system. Very small extent of the changes upon interaction may pose a challenge to study the aggregated structures using experimental spectroscopic methods.",

author = "Witek, {Henryk A.} and Bartosz Trzaskowski and Edyta Ma{\l}olepsza and Keiji Morokuma and Ludwik Adamowicz",

note = "Funding Information: All the figures of the molecular models were created using xyzviewer software by Sven de Marothy. HW acknowledges financial support from National Science Council of Taiwan (NSC95-2113-M-009-015). ",

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T1 - Computational study of molecular properties of aggregates of C60 and (16, 0) zigzag nanotube

AU - Witek, Henryk A.

AU - Trzaskowski, Bartosz

AU - Małolepsza, Edyta

AU - Morokuma, Keiji

AU - Adamowicz, Ludwik

N1 - Funding Information: All the figures of the molecular models were created using xyzviewer software by Sven de Marothy. HW acknowledges financial support from National Science Council of Taiwan (NSC95-2113-M-009-015).

PY - 2007/9/26

Y1 - 2007/9/26

N2 - Molecular properties for two aggregates of C60 and a (16, 0) zigzag nanotube: (a) C60 encapsulated in the nanotube, (b) C60 attached to the outer wall of the nanotube, are studied using the self-consistent charge density-functional tight-binding method with additional dispersion correction. The binding energy for the encapsulated fullerene is -108.3 kcal/mol and for the attached fullerene, only -20.3 kcal/mol. The harmonic vibrational frequencies of the aggregates are found to be almost identical to those obtained for the non-interacting system. Very small extent of the changes upon interaction may pose a challenge to study the aggregated structures using experimental spectroscopic methods.

AB - Molecular properties for two aggregates of C60 and a (16, 0) zigzag nanotube: (a) C60 encapsulated in the nanotube, (b) C60 attached to the outer wall of the nanotube, are studied using the self-consistent charge density-functional tight-binding method with additional dispersion correction. The binding energy for the encapsulated fullerene is -108.3 kcal/mol and for the attached fullerene, only -20.3 kcal/mol. The harmonic vibrational frequencies of the aggregates are found to be almost identical to those obtained for the non-interacting system. Very small extent of the changes upon interaction may pose a challenge to study the aggregated structures using experimental spectroscopic methods.

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Computational study of molecular properties of aggregates of C₆₀ and (16, 0) zigzag nanotube

Abstract

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