Morton and Jensen from Penn State have developed a frequency-dependent QM/MM method, the discrete interaction model/quantum mechanics (DIM/QM) model, with which optical properties of molecules adsorbed on surfaces of nanoparticles can be studied. The response properties of the adsorbate are studied at the TDDFT level, while the nanoparticle is treated at the atomistic level. The atomic capacitance-polarizability interaction potentials have been parametrized against reference TDDFT data. With this approach, with applications in plasmon-exciton hybridization, plasmon enhanced photochemistry, and single-molecule surface-enhanced Raman scattering, it is feasible to study the excitation of molecules adsorbed on nanoparticles of thousands of atoms.
DIM/QM calculations predict a long-ranging, strong coupling between plasmon and adsorbate excitation: if the transition dipole moment of the adsorbate is aligned with that of the plasmon, the absorption is strongly enhanced, and vice versa.
The DIM/QM method is currently implemented in the local ADF version of the authors and it is anticipated to become publicly available in development snapshots later in 2012 and in major releases from 2013 onwards.
Do you want try for yourself? Request a free 30-day evaluation for the whole Amsterdam Modeling Suite.
Newsletter: tips & tricks, highlights, events
Would you like to keep up to date with the latest developments in the Amsterdam Modeling Suite and the SCM team, learn more about new applications and functionality?
Subscribe to our newsletter!
You have already subscribed. Thank you! If you don't receive our newsletters, send us an email.
S. M. Morton and L. Jensen, A discrete interaction model/quantum mechanical method to describe the interaction of metal nanoparticles and molecular absorption J. Chem. Phys. 135, 134103 (2011)Key conceptsADF nanoscience plasmon spectroscopy TDDFT UV/VIS