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- W2041089767 abstract "We performed a joint photoelectron spectroscopy and ab initio study of two carbon-doped boron clusters, CB9− and C2B8−. Unbiased computational searches revealed similar global minimum structures for both clusters. The comparison of the experimentally observed and theoretically calculated vertical detachment energies revealed that only the global minimum structure is responsible for the experimental spectra of CB9−, whereas the two lowest-lying isomers of C2B8− contribute to the experimental spectra. The planar “distorted wheel” type structures with a single inner boron atom found for CB9− and C2B8− are different from the quasi-planar structure of B10−, which consists of two inner atoms and eight peripheral boron atoms. The adaptive natural density partitioning chemical bonding analysis revealed that CB9− and C2B8 clusters exhibit π aromaticity and σ antiaromaticity, which is consistent with their planar distorted structures." @default.
- W2041089767 created "2016-06-24" @default.
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- W2041089767 date "2012-12-18" @default.
- W2041089767 modified "2023-10-14" @default.
- W2041089767 title "Photoelectron spectroscopy and <i>ab initio</i> study of boron-carbon mixed clusters: CB9− and C2B8−" @default.
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- W2041089767 doi "https://doi.org/10.1063/1.4770231" @default.
- W2041089767 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23267485" @default.
- W2041089767 hasPublicationYear "2012" @default.
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