Issue 30, 2013

Carbon nanotube and boron nitride nanotube hosted C60–V nanopeapods

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 C60–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.

Graphical abstract: Carbon nanotube and boron nitride nanotube hosted C60–V nanopeapods

Supplementary files

Article information

Article type
Paper
Submitted
28 apr 2013
Accepted
25 may 2013
First published
26 iyn 2013

J. Mater. Chem. C, 2013,1, 4518-4526

Carbon nanotube and boron nitride nanotube hosted C60–V nanopeapods

G. Zhang, R. Zhou and X. C. Zeng, J. Mater. Chem. C, 2013, 1, 4518 DOI: 10.1039/C3TC30800F

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