Binding mechanism and SERS spectra of 5-fluorouracil on gold clusters.

ABSTRACT: The adsorption behaviour of the 5-fluorouracil (5FU) on small gold clusters Au N with N = 6, 8, 20 was evaluated by means of density functional theory using the PBE-D3 functional in combination with a mixed basis set, i.e. cc-pVDZ-PP for gold atoms and cc-pVTZ for non-metal elements. The binding energies between 5FU and gold clusters were determined in the range of 16-24 and 11-19 kcal/mol in gas-phase and aqueous media, respectively. The corresponding Gibbs energies were found to be around -7 to -10 kcal/mol in vacum and sigificantly reduced to -1 to -6 kcal/mol in water solution, indicating that both the association and dissociation processes are likely spontaneous. An analysis on the charge density difference tends to confirm the existence of a charge transfer from the 5FU molecule to A

SUBMITTER: Si NT 

PROVIDER: S-EPMC9760957 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature