Digital.CSIC. Repositorio Institucional del CSIC

oai:digital.csic.es:10261/373912

Frontier molecular orbitals of [Aun-BPDT-Aun]2+ (n = 4, 10, 20); computation of the induced Raman dipole for inhomogeneous EM fields; derivation of the Stokes differential Raman cross-section d𝜎SERS𝑘dΩ; effect of the emission process on the SERS spectra of [Aun-BPDT-Aun]2+ (n = 1, 4, 10, 20); effect of the vibrations of the gold clusters on the SERS spectra of [Aun-BPDT-Aun]2+ (n = 1, 4, 10, 20); effect of the gold clusters on the molecular Raman shifts of [Aun-BPDT-Aun]2+ (n = 1, 4, 10, 20); details on the optimization of the molecular structure of [Aun-BPDT-Aun]2+ (n = 4, 10, and 20); structural parameters of [Aun-BPDT-Aun]2+ (n = 1, 4, 10, 20); influence of the DFT functional on the Raman cross-section; enhancement factors for the vibrational mode ν42; effect of the relaxation of the gold clusters on the chemical structure of [Aun-BPDT-Aun]2+ (n = 1, 4, and 10); analysis of the charge and polarizabilities for [Aun-BPDT-Aun]2+; and Cartesian coordinates of the optimized structures., Peer reviewed