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Title: Electronic structure of spheroidal fullerenes in a weak uniform magnetic field: A continuum field-theory model

Abstract

The effect of a weak uniform magnetic field on the electronic structure of slightly deformed fullerene molecules is studied within the continuum field-theory model. It is shown how the existing fine structure of the electronic energy spectrum due to spheroidal deformation is modified in the presence of a magnetic field. Exact analytical solutions for zero-energy modes are found.

Authors:
 [1];  [1];  [2];  [3]
  1. Institute of Experimental Physics, Slovak Academy of Sciences, Watsonova 47, 043 53 Kosice (Slovakia)
  2. (Russian Federation)
  3. Bogoliubov Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, 141980 Dubna, Moscow region (Russian Federation)
Publication Date:
OSTI Identifier:
20982202
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. A; Journal Volume: 75; Journal Issue: 2; Other Information: DOI: 10.1103/PhysRevA.75.025201; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; ANALYTICAL SOLUTION; ATOMIC CLUSTERS; DEFORMATION; ELECTRONIC STRUCTURE; ENERGY SPECTRA; FIELD THEORIES; FINE STRUCTURE; FULLERENES; MAGNETIC FIELDS; MOLECULAR STRUCTURE; MOLECULES; WEAK INTERACTIONS; ZEEMAN EFFECT

Citation Formats

Pudlak, M., Pincak, R., Bogoliubov Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, 141980 Dubna, Moscow region, and Osipov, V. A. Electronic structure of spheroidal fullerenes in a weak uniform magnetic field: A continuum field-theory model. United States: N. p., 2007. Web. doi:10.1103/PHYSREVA.75.025201.
Pudlak, M., Pincak, R., Bogoliubov Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, 141980 Dubna, Moscow region, & Osipov, V. A. Electronic structure of spheroidal fullerenes in a weak uniform magnetic field: A continuum field-theory model. United States. doi:10.1103/PHYSREVA.75.025201.
Pudlak, M., Pincak, R., Bogoliubov Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, 141980 Dubna, Moscow region, and Osipov, V. A. Thu . "Electronic structure of spheroidal fullerenes in a weak uniform magnetic field: A continuum field-theory model". United States. doi:10.1103/PHYSREVA.75.025201.
@article{osti_20982202,
title = {Electronic structure of spheroidal fullerenes in a weak uniform magnetic field: A continuum field-theory model},
author = {Pudlak, M. and Pincak, R. and Bogoliubov Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, 141980 Dubna, Moscow region and Osipov, V. A.},
abstractNote = {The effect of a weak uniform magnetic field on the electronic structure of slightly deformed fullerene molecules is studied within the continuum field-theory model. It is shown how the existing fine structure of the electronic energy spectrum due to spheroidal deformation is modified in the presence of a magnetic field. Exact analytical solutions for zero-energy modes are found.},
doi = {10.1103/PHYSREVA.75.025201},
journal = {Physical Review. A},
number = 2,
volume = 75,
place = {United States},
year = {Thu Feb 15 00:00:00 EST 2007},
month = {Thu Feb 15 00:00:00 EST 2007}
}
  • The effect of a weak uniform magnetic field on the electronic structure of slightly deformed fullerene molecules is studied within the continuum field-theory model. It is shown that fine structure of the electronic energy spectrum is very sensitive to the orientation of the magnetic field. In particular, we found that the magnetic field pointed in the x direction does not influence the first electronic level whereas it causes a splitting of the second energy level. This behavior differs markedly from the case of the magnetic field pointed in the z direction, where z is chosen to be the symmetry axismore » of the fullerene.« less
  • Values of transmission T and resolution W are computed for prolate spheroidal field magnetic spectrometers with various positions of the source. A value of 15% of 4 e (as Fe/sup 59 was found for T with W = 1%. The aberration due to size of source was estimated by computing trajectories from non-axial points. Envelopes and caustics formed by monoenergetic families of rays are mapped for several magnetic rigidities. The focusing of particles in superpositions in various ratios of a prolate spheroidal and uniform field with a common axis is considered. It appears that the position of a point imagemore » I of an axial point object O is unrestricted except to the extent that O and I must lie between the foci of the spheroids on the axis and that a narrow zone of angles of emission is used. A BETA spectrometer using one such ratio is found to give a poorer aperture aberration but an improved source size aberration when compared with the pure spheroidal field instrument. In each case the luminosity is similar to that of the uniform field lens spectrometer. (auth)« less
  • We have recently presented a method that allows one to use periodic supercells in ab initio electronic structure calculations in the presence of a finite magnetic field [Phys. Rev. Lett. 92 (2004) 186402]. This method retains the simplicity and efficiency of plane-wave basis sets and Fourier transforms. The original formulation was developed for cubic cell and for the k = (0, 0, 0) point of the supercell Brillouin zone, and here we extend the formalism to arbitrarily tilted supercells and to the case of non-zero k-points. Implementation details are discussed, together with numerical benchmarks. Finally, first principles calculations of magneticmore » band structures are presented.« less
  • We study the electronic structure of C{sub 60} fullerenes functionalized with a thiophene-diketo-pyrrolopyrrole-thiophene based chromophore using density functional theory combined with large polarized basis sets. As the attached chromophore has electron donor character, the functionalization of the fullerene leads to a donor-acceptor (DA) system. We examine in detail the effect of the linker and the addition site on the electronic structure of the functionalized fullerenes. We further study the electronic structure of these DA complexes with a focus on the charge transfer excitations. Finally, we examine the interface of the functionalized fullerenes with the widely used poly(3-hexylthiophene-2,5-diyl) (P3HT) donor. Ourmore » results show that all functionalized fullerenes with an exception of the C{sub 60}-pyrrolidine [6,6], where the pyrrolidine is attached at a [6,6] site, have larger electron affinities relative to the pristine C{sub 60} fullerene. We also estimate the quasi-particle gap, lowest charge transfer excitation energy, and the exciton binding energies of the functionalized fullerene-P3MT model systems. Results show that the exciton binding energies in these model complexes are slightly smaller compared to a similarly prepared phenyl-C{sub 61}-butyric acid methyl ester (PCBM)-P3MT complex.« less
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