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  First-principles characterisation of spectroscopic and bonding properties of cationic bismuth carbide clusters

Almeida, D. A. F., Oliveira, M. J. T., & Milne, B. F. (2021). First-principles characterisation of spectroscopic and bonding properties of cationic bismuth carbide clusters. Computational & Theoretical Chemistry, 1204: 113372. doi:10.1016/j.comptc.2021.113372.

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 Creators:
Almeida, D. A. F.1, Author
Oliveira, M. J. T.2, Author              
Milne, B. F.1, Author
Affiliations:
1CFisUC, Department of Physics, University of Coimbra, ou_persistent22              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              

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Free keywords: Bismuth carbide, Clusters, Density functional theory, Relativistic, Spectroscopy, Bonding
 Abstract: Vibrational and electronic absorption spectra calculated at the (time-dependent) density functional theory level for the bismuth carbide clusters BinC2n+ (3≤n≤9) indicate significant differences in types of bonding that depend on cluster geometry. Analysis of the electronic charge densities of these clusters highlighted bonding trends consistent with the spectroscopic information. The combined data suggest that larger clusters (n>5) are likely to be kinetically unstable in agreement with the cluster mass distribution obtained in gas-aggregation source experiments. The spectral fingerprints of the different clusters obtained from our calculations also suggest that identification of specific BinC2n+ isomers of should be possible based on infra-red and optical absorption spectroscopy.

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Language(s): eng - English
 Dates: 2021-06-202021-01-262021-07-062021-07-172021-10
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.comptc.2021.113372
arXiv: 2102.09869
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Title: Computational & Theoretical Chemistry
  Other : Computational and Theoretical Chemistry
  Abbreviation : Comput. Theor. Chem.
Source Genre: Journal
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Publ. Info: Amsterdam [u.a.] : Elsevier
Pages: - Volume / Issue: 1204 Sequence Number: 113372 Start / End Page: - Identifier: CoNE: https://pure.mpg.de/cone/journals/resource/2210-271X