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Title: Lithium attachment to C60 and nitrogen- and boron-doped C60: A mechanistic study
Authors: Chen, Y. 
Cho, C.-R.
Manzhos, S.
Keywords: Density functional theory
Li ion battery
Issue Date: 2019
Publisher: MDPI AG
Citation: Chen, Y., Cho, C.-R., Manzhos, S. (2019). Lithium attachment to C60 and nitrogen- and boron-doped C60: A mechanistic study. Materials 12 (13) : 2136. ScholarBank@NUS Repository.
Rights: Attribution 4.0 International
Abstract: Fullerene-based materials including C60 and doped C60 have previously been proposed as anodes for lithium ion batteries. It was also shown earlier that n- and p-doping of small molecules can substantially increase voltages and specific capacities. Here, we study ab initio the attachment of multiple lithium atoms to C60, nitrogen-doped C60 (n-type), and boron doped C60 (p-type). We relate the observed attachment energies (which determine the voltage) to changes in the electronic structure induced by Li attachment and by doping. We compare results with a GGA (generalized gradient approximation) functional and a hybrid functional and show that while they agree semi-quantitatively with respect to the expected voltages, there are qualitative differences in the electronic structure. We show that, contrary to small molecules, single atom n- and p-doping will not lead to practically useful modulation of the voltage-capacity curve beyond the initial stages of lithiation. � 2019 by the authors.
Source Title: Materials
ISSN: 19961944
DOI: 10.3390/ma12132136
Rights: Attribution 4.0 International
Appears in Collections:Staff Publications

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