Computational Study of the Interactions between Benzene and Crystalline Ice Ih: Ground and Excited States

Divya Sharma, W. M. C. Sameera, Stefan Andersson, Gunnar Nyman, Martin J. Paterson

Research output: Contribution to journalArticle

3 Citations (Scopus)
17 Downloads (Pure)

Abstract

Ground-state geometries of benzene on crystalline ice cluster model surfaces (Ih) are investigated. It is found that the binding energies of benzene-bound ice complexes are sensitive to the dangling features of the binding sites. We used time-dependent DFT to study the UV spectroscopy of benzene, ice clusters, and benzene-ice complexes, by employing the M06-2X functional. It is observed that the size of the ice cluster and the dangling features have minor effects on the UV spectral characteristics. Benzene-mediated electronic excitations of water towards longer wavelengths (above 170nm) are noted in benzene-bound ice clusters, where the cross-section of photon absorption by water is negligible, in good agreement with recent experimental results (Thrower etal., J. Vac. Sci. Technol. A, 2008, 26, 919-924). The intensities of peaks associated with water excitations in benzene-ice complexes are found to be higher than in isolated ice clusters. The π→π* electronic transition of benzene in benzene-ice complexes undergoes a small redshift compared with the isolated benzene molecule, and this holds for all benzene-bound ice complexes.

Original languageEnglish
Pages (from-to)4079-4089
Number of pages11
JournalChemPhysChem
Volume17
Issue number24
Early online date27 Oct 2016
DOIs
Publication statusPublished - 15 Dec 2016

Keywords

  • Bond energy
  • Density functional calculations
  • Electronic structure
  • Molecular modeling
  • Surface chemistry

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

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