Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 6, Issue 9, Pages 2809-2821Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct100139t
Keywords
-
Ask authors/readers for more resources
The one- (OPA) and two-photon (TPA) absorption spectra have been calculated for a gold dimer, for a monothiolated gold dimer anion, for a thiolated gold cluster [Au-25(SH)(18)](-1), whose structure has been determined, and for a proposed cluster [Au-12(SR)(9)](+1) using time-dependent density functional theory (TDDFT). Geometry optimization with different exchange-correlation (X-C) functionals yielded small differences which had significant consequences in the spectra calculations. The calculated excitation energies of Au-25(SH)(18)(-1) are in excellent agreement with experiment when the local density approximation X alpha-optimized geometry is used with the B3LYP X-C functional. The CAMB3LYP and mCAM functionals yielded OPA results in good agreement with experiment for the dimer systems and the larger clusters. The super-atom theory was useful in analyzing the electronic transitions in the larger clusters. TPA was dominated by resonance effects, and the calculated cross-sections displayed a strong X-C functional dependence.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available