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

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

The adsorption behaviour of the 5-fluorouracil (5FU) on small gold clusters AuN 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 ener...

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Bibliographic Details
Main Authors: Nguyen Thanh Si, Pham Vu Nhat, Minh Tho Nguyen
Format: Article
Language:English
Published: Frontiers Media S.A. 2022-12-01
Series:Frontiers in Chemistry
Subjects:
5-fluorouracil
5FU
SERS spectra
gold clusters
binding mechanism
binding energy
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2022.1050423/full

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