TY - JOUR
T1 - Optical response of silver nanoclusters complexed with aromatic thiol molecules
T2 - A time-dependent density functional study
AU - Harb, Moussab
AU - Rabilloud, F.
AU - Simon, D.
PY - 2011/2/14
Y1 - 2011/2/14
N2 - We study the effects of chemical bonding on the optical response of Ag n (n = 4, 6, 8) clusters complexed with aromatic thiol molecules using time-dependent density functional theory (TDDFT). The UV-visible absorption spectra of benzenethiol-doped silver clusters are calculated in an aqueous solution with a long-range corrected density functional. They are compared to those of pure silver clusters. The adsorption of thiophenolate (C6H5S-) and 4-mercaptophenolate (HOC 6H4S-) ions on metal clusters occurs via the thiolate bond leading to a relatively strong stability.
AB - We study the effects of chemical bonding on the optical response of Ag n (n = 4, 6, 8) clusters complexed with aromatic thiol molecules using time-dependent density functional theory (TDDFT). The UV-visible absorption spectra of benzenethiol-doped silver clusters are calculated in an aqueous solution with a long-range corrected density functional. They are compared to those of pure silver clusters. The adsorption of thiophenolate (C6H5S-) and 4-mercaptophenolate (HOC 6H4S-) ions on metal clusters occurs via the thiolate bond leading to a relatively strong stability.
UR - http://www.scopus.com/inward/record.url?scp=84962425265&partnerID=8YFLogxK
U2 - 10.1088/0953-4075/44/3/035101
DO - 10.1088/0953-4075/44/3/035101
M3 - Article
AN - SCOPUS:84962425265
VL - 44
JO - Journal of Physics B: Atomic, Molecular and Optical Physics
JF - Journal of Physics B: Atomic, Molecular and Optical Physics
SN - 0953-4075
IS - 3
M1 - 035101
ER -