Disentangling the photophysics of DNA silver hybrid systems from electronic structure and quantum dynamical simulations

K. J. JULIÁN; M. BERDAKIN; G. A. PINO; M. I. TACCONE; C. G. SÁNCHEZ

JOURNAL OF PHYSICAL CHEMISTRY C

AMER CHEMICAL SOC

Lugar: Washington; Año: 2016 vol. 120 p. 24409 - 24416

1932-7447

It has been already established that DNA−silver fluorophores present two intenseabsorption bands, one in the visible and the other in the UV spectral region, and that the excitationof both bands produces a common fluorescence signal. Nevertheless, the detailed mechanismresponsible for this coupling is still elusive. In this context, our work is a significant leap forward inthis goal by providing a dynamic picture of the excitation and the processes that take place uponlight absorption in these systems using a time-dependent density functional tight-bindingapproach. In the present work, we explore the electronic coupling mechanism in a clustercomposed of a double string of deoxypolycytosine with six bases and a rod of six Ag atoms.