RT Journal Article
T1 A first-principles study of the influence of helium atoms on the optical response of small silver clusters
A1 Pereiro López, Manuel
A1 Baldomir Fernández, Daniel
A1 Arias, J. E.
AB Optical excitation spectra of Agn and Agn@He60 (n = 2, 8) clusters are investigated in the framework of the time-dependent density functional theory (TDDFT) within the linear response regime. We have performed the ab initio calculations for two different exact exchange functionals (GGA-exact and LDA-exact). The computed spectra of Agn@He60 clusters with the GGA-exact functional accounting for exchange-correlation effects are found to be generally in a relatively good agreement with the experiment. A strategy is proposed to obtain the ground-state structures of the Agn@He60 clusters and in the initial process of the geometry optimization, the He environment is simulated with buckyballs. A redshift of the silver clusters spectra is observed in the He environment with respect to the ones of bare silver clusters. This observation is discussed and explained in terms of a contraction of the Ag–He bonding length and a consequent confinement of the s valence electrons in silver clusters. Likewise, the Mie–Gans predictions combined with our TDDFT calculations also show that the dielectric effect produced by the He matrix is considerably less important in explaining the redshifting observed in the optical spectra of Agn@He60 clusters
PB AIP Publishing
SN 0021-9606
YR 2011
FD 2011
LK http://hdl.handle.net/10347/17722
UL http://hdl.handle.net/10347/17722
LA eng
NO Pereiro, M., Baldomir, D., & Arias, J. (2011). A first-principles study of the influence of helium atoms on the optical response of small silver clusters. The Journal Of Chemical Physics, 134(8), 084307. doi: 10.1063/1.3556821
NO M.P. acknowledges the Isabel Barreto program for financial support and the Department of Solid State Physics at the University of Łódź for its hospitality while this work was fulfilled. The work also was supported by both the Ministerio de Educación y Ciencia and Xunta de Galicia under projects No. MAT2009-08165 and No. INCITE08PXIB236052PR, respectively
DS Minerva
RD 28 abr 2026