Electronic structure of the singly bonded (C60)x fullerene polymer

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

Electronic structure of the fullerene polymer consisting of singly bonded units of fullerene molecules is a sensitive function of the charge state of the monomers. Assuming quasi-one-dimensionality of this pearl-necklace structure, we describe the electronic bands of this system with a simple quantum-mechanical method that was used previously to describe the ladder-type fullerene polymer of doubly bonded cages. We find that the electronic structure of these two polymers is quite similar, though in the ladder structure the cages bear one negative charge, while in the "pearl-necklace" polymer they are triply charged. Both systems exhibit a breakdown of translational periodicity via dimerization, which is manifested in a charge- or spin-density wave and leads to a band opening of 0.1 eV or less at the Fermi level. The calculations confirm the existence of a prolongated covalent bond between the singly bonded polymeric units.

Original languageEnglish
Pages (from-to)3490-3493
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume58
Issue number7
Publication statusPublished - Aug 15 1998

Fingerprint

Fullerenes
fullerenes
Electronic structure
Polymers
electronic structure
Ladders
polymers
ladders
Spin density waves
Charge density waves
Covalent bonds
Dimerization
covalent bonds
dimerization
bears
Fermi level
periodic variations
monomers
Monomers
breakdown

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Electronic structure of the singly bonded (C60)x fullerene polymer. / Surján, Péter R.; Lázár, Armand; Kállay, Mihály.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 58, No. 7, 15.08.1998, p. 3490-3493.

Research output: Contribution to journalArticle

@article{d3750e8600234187a6fab88e02e096c8,
title = "Electronic structure of the singly bonded (C60)x fullerene polymer",
abstract = "Electronic structure of the fullerene polymer consisting of singly bonded units of fullerene molecules is a sensitive function of the charge state of the monomers. Assuming quasi-one-dimensionality of this pearl-necklace structure, we describe the electronic bands of this system with a simple quantum-mechanical method that was used previously to describe the ladder-type fullerene polymer of doubly bonded cages. We find that the electronic structure of these two polymers is quite similar, though in the ladder structure the cages bear one negative charge, while in the {"}pearl-necklace{"} polymer they are triply charged. Both systems exhibit a breakdown of translational periodicity via dimerization, which is manifested in a charge- or spin-density wave and leads to a band opening of 0.1 eV or less at the Fermi level. The calculations confirm the existence of a prolongated covalent bond between the singly bonded polymeric units.",
author = "Surj{\'a}n, {P{\'e}ter R.} and Armand L{\'a}z{\'a}r and Mih{\'a}ly K{\'a}llay",
year = "1998",
month = "8",
day = "15",
language = "English",
volume = "58",
pages = "3490--3493",
journal = "Physical Review B-Condensed Matter",
issn = "0163-1829",
publisher = "American Physical Society",
number = "7",

}

TY - JOUR

T1 - Electronic structure of the singly bonded (C60)x fullerene polymer

AU - Surján, Péter R.

AU - Lázár, Armand

AU - Kállay, Mihály

PY - 1998/8/15

Y1 - 1998/8/15

N2 - Electronic structure of the fullerene polymer consisting of singly bonded units of fullerene molecules is a sensitive function of the charge state of the monomers. Assuming quasi-one-dimensionality of this pearl-necklace structure, we describe the electronic bands of this system with a simple quantum-mechanical method that was used previously to describe the ladder-type fullerene polymer of doubly bonded cages. We find that the electronic structure of these two polymers is quite similar, though in the ladder structure the cages bear one negative charge, while in the "pearl-necklace" polymer they are triply charged. Both systems exhibit a breakdown of translational periodicity via dimerization, which is manifested in a charge- or spin-density wave and leads to a band opening of 0.1 eV or less at the Fermi level. The calculations confirm the existence of a prolongated covalent bond between the singly bonded polymeric units.

AB - Electronic structure of the fullerene polymer consisting of singly bonded units of fullerene molecules is a sensitive function of the charge state of the monomers. Assuming quasi-one-dimensionality of this pearl-necklace structure, we describe the electronic bands of this system with a simple quantum-mechanical method that was used previously to describe the ladder-type fullerene polymer of doubly bonded cages. We find that the electronic structure of these two polymers is quite similar, though in the ladder structure the cages bear one negative charge, while in the "pearl-necklace" polymer they are triply charged. Both systems exhibit a breakdown of translational periodicity via dimerization, which is manifested in a charge- or spin-density wave and leads to a band opening of 0.1 eV or less at the Fermi level. The calculations confirm the existence of a prolongated covalent bond between the singly bonded polymeric units.

UR - http://www.scopus.com/inward/record.url?scp=0043048395&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0043048395&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0043048395

VL - 58

SP - 3490

EP - 3493

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 7

ER -