Journal
JOURNAL OF MATERIALS CHEMISTRY C
Volume 1, Issue 30, Pages 4518-4526Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3tc30800f
Keywords
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Funding
- NSFC [51073048]
- NSF of Heilongjiang Province of China [B201102]
- science foundation for leaders in academy of Harbin City of China [2010RFJGG016, 2013RFXXJ024]
- science foundation for Outstanding Scientists of Harbin University of Science and Technology
- NSF [EPS-1010674]
- ARL [W911NF1020099]
- University of Nebraska's Holland Computing Center
- EPSCoR
- Office Of The Director [1010674] Funding Source: National Science Foundation
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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 C-60-V dimers. Compared to the conventional carbon peapod where the pea is a chain of C-60 fullerenes, marked changes in the electronic structures are found due to the formation of coordination bonds between V and two neighboring C-60 molecules. The local spins in the (eta(6)-C-60-V)@CNT or (eta(6)-C-60-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 (eta(6)-C-60-V)@CNT peapod is metallic with characteristics of multiple carriers contributed from CNTs, C-60, and V. The (eta(6)-C-60-V)@BNNT peapod is predicted to be semiconducting with a narrow band gap, and its charge carriers are contributed by the C-60-V chain. Evidently, the insertion of a V atom between every two C-60 fullerenes can enhance the conductivity of the peapod. Binding H atoms on all the a positions of the pentagons in C-60 can further strengthen the V-C-60 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 mu(B) per unit cell, three times greater than that of the V-benzene or V-cyclopentadiene multidecker complexes. The binding of H atoms to the C-60 however cannot enhance electron transport due to the removal of the pi channel of C-60. Previous experiments have demonstrated that C-60 molecules can enter BNNTs through the open tips of the BNNTs, offering a strategy that the V-C-60 dimers may be encapsulated into nanotubes through the open tips of the nanotubes to form M-C-60 peapods.
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