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American Chemical Society, The Journal of Physical Chemistry A, 20(115), p. 5210-5220, 2011

DOI: 10.1021/jp2013732

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Confinement Effect on p-Nitroaniline Electronic Spectrum and Electric Properties

Journal article published in 2011 by Anna Kaczmarek-Kedziera ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

An analysis of the behavior of the p-nitroaniline excitations in confinement is performed. Various confining environments are chosen to demonstrate the chemical pressure exerted by a homogeneous cylindrical structure (single-walled carbon (4,4) nanotube), a heterogeneous cylindrical structure (boron nitride (4,4) nanotube), and a spheroidal homogeneous structure (C(92) fullerene buckyball of the original D(2) symmetry). The highest interaction energy was found for pNA in the carbonaceous cages; however, its estimation must be performed with a careful choice of the approximation. Boron nitride tube with a relatively large band gap appears to be an interesting environment modifying the electronic spectrum of pNA.