First-principles characterisation of spectroscopic and bonding properties of cationic bismuth carbide clusters
| Autor: | Bruce F. Milne, Micael J. T. Oliveira, Diogo A. F. Almeida |
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| Rok vydání: | 2021 |
| Předmět: |
Absorption spectroscopy
chemistry.chemical_element FOS: Physical sciences 010402 general chemistry Elementary charge 01 natural sciences Biochemistry Bismuth Carbide 0103 physical sciences Structural isomer Cluster (physics) Physics - Atomic and Molecular Clusters Physical and Theoretical Chemistry 010306 general physics Spectroscopy Condensed Matter - Materials Science Chemistry Materials Science (cond-mat.mtrl-sci) Computational Physics (physics.comp-ph) Condensed Matter Physics 0104 chemical sciences Physical chemistry Density functional theory Atomic and Molecular Clusters (physics.atm-clus) Physics - Computational Physics |
| Zdroj: | Computational & Theoretical Chemistry |
| DOI: | 10.48550/arxiv.2102.09869 |
| Popis: | Vibrational and electronic absorption spectra calculated at the (time-dependent) density functional theory level for the bismuth carbide clusters Bi n C 2 n + ( 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 Bi n C 2 n + structural isomers should be possible based on infra-red and optical absorption spectroscopy. |
| Databáze: | OpenAIRE |
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