Please use this identifier to cite or link to this item: https://doi.org/10.3390/ma12132136
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dc.titleLithium attachment to C60 and nitrogen- and boron-doped C60: A mechanistic study
dc.contributor.authorChen, Y.
dc.contributor.authorCho, C.-R.
dc.contributor.authorManzhos, S.
dc.date.accessioned2022-01-04T06:28:08Z
dc.date.available2022-01-04T06:28:08Z
dc.date.issued2019
dc.identifier.citationChen, 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. https://doi.org/10.3390/ma12132136
dc.identifier.issn19961944
dc.identifier.urihttps://scholarbank.nus.edu.sg/handle/10635/212954
dc.description.abstractFullerene-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.
dc.publisherMDPI AG
dc.rightsAttribution 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.sourceScopus OA2019
dc.subjectDensity functional theory
dc.subjectDoping
dc.subjectFullerene
dc.subjectLi ion battery
dc.typeArticle
dc.contributor.departmentDEPT OF MECHANICAL ENGINEERING
dc.description.doi10.3390/ma12132136
dc.description.sourcetitleMaterials
dc.description.volume12
dc.description.issue13
dc.description.page2136
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