Carbon nanotube and boron nitride nanotube hosted C60-V nanopeapods

Guiling Zhang, Rulong Zhou, Xiao Cheng Zeng

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

We investigate electronic and transport properties of a novel form of nanopeapod structure, where the "pod" component is either a carbon nanotube (CNT) or a boron-nitride nanotube (BNNT) while the "pea" component is a chain of C60-V dimers. Compared to the conventional carbon peapod where the "pea" is a chain of C60 fullerenes, marked changes in the electronic structures are found due to the formation of coordination bonds between V and two neighboring C60 molecules. The local spins in the (η6-C60-V)@CNT or (η6-C60-V)@BNNT peapod are coupled via antiferromagnetic (AFM) exchange interaction. In particular, the C 60-V chain in BNNT yields a well-defined spin qubit. Density-functional theory calculation suggests that the (η6- C60-V)@CNT peapod is metallic with characteristics of multiple carriers contributed from CNTs, C60, and V. The (η6- C60-V)@BNNT peapod is predicted to be semiconducting with a narrow band gap, and its charge carriers are contributed by the C60-V chain. Evidently, the insertion of a V atom between every two C60 fullerenes can enhance the conductivity of the peapod. Binding H atoms on all the α positions of the pentagons in C60 can further strengthen the V-C60 interaction. Both AFM and FM states of the H-containing peapod are nearly degenerate in energy. The FM state gives rise to a magnetic moment of 3.0 μB per unit cell, three times greater than that of the V-benzene or V-cyclopentadiene multidecker complexes. The binding of H atoms to the C60 however cannot enhance electron transport due to the removal of the π channel of C60. Previous experiments have demonstrated that C60 molecules can enter BNNTs through the open tips of the BNNTs, offering a strategy that the V-C60 dimers may be encapsulated into nanotubes through the open tips of the nanotubes to form M-C60 peapods.

Original languageEnglish (US)
Pages (from-to)4518-4526
Number of pages9
JournalJournal of Materials Chemistry C
Volume1
Issue number30
DOIs
StatePublished - Sep 28 2013

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Carbon Nanotubes
Boron nitride
Nanotubes
Carbon nanotubes
Fullerenes
Dimers
Atoms
Cyclopentanes
Molecules
Exchange interactions
Benzene
Magnetic moments
Charge carriers
Electronic properties
Transport properties
Electronic structure
Density functional theory
boron nitride
Energy gap
Carbon

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Chemistry

Cite this

Carbon nanotube and boron nitride nanotube hosted C60-V nanopeapods. / Zhang, Guiling; Zhou, Rulong; Zeng, Xiao Cheng.

In: Journal of Materials Chemistry C, Vol. 1, No. 30, 28.09.2013, p. 4518-4526.

Research output: Contribution to journalArticle

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