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

Diogo A.F. Almeida* (Corresponding Author), Micael J.T. Oliveira* (Corresponding Author), Bruce F. Milne* (Corresponding Author)

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


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 in these complex open-shell systems consistent with the spectroscopic information. The data indicate that larger clusters (n>5) have significant non-covalent bonding character and 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+ structural isomers should be possible based on infra-red and optical absorption spectroscopy.
Original languageEnglish
Article number113372
Number of pages1
JournalComputational and Theoretical Chemistry
Early online date30 Jul 2021
Publication statusPublished - 1 Oct 2021

Bibliographical note


This work was supported by national funds from the Portuguese Foundation for Science and Technology (FCT) within the projects UIDB/04564/2020, UIDP/04564/2020, PTDC/FIS/103587/2008, SFRH/BPD/44608/2008, CONT-DOUT/11/UC/405/10150/18/2008, POCI-01-0145-FEDER-032229 and CENTRO-01-0145-FEDER-000014, 2017-2020. The authors thank the Laboratory for Advanced Computation of the University of Coimbra for the provision of computer resources, technical support and assistance. BFM acknowledges support from the Donostia International Physics Centre and the Centro de Física de Materiales (UPV/EHU), San Sebastián, Spain.

Data Availability Statement

Supplementary data associated with this article can be found, in the online version, at


  • Bismuth carbide
  • Clusters
  • Density functional theory
  • Relativistic
  • Spectroscopy
  • Bonding


Dive into the research topics of 'First-principles characterisation of spectroscopic and bonding properties of cationic bismuth carbide clusters'. Together they form a unique fingerprint.

Cite this