Excess Electron Localization in Solvated DNA Bases

TL;DR

This study uses first-principles molecular dynamics to investigate how excess electrons localize in solvated DNA bases, revealing rapid localization within 15 fs driven by small geometric rearrangements.

Contribution

It provides new insights into the ultrafast electron localization process in solvated DNA bases through detailed first-principles simulations.

Findings

Electron affinity increases with solvation.

Excess electron localizes within 15 fs.

Localization involves small geometric changes.

Abstract

We present a first-principles molecular dynamics study of an excess electron in condensed phase models of solvated DNA bases. Calculations on increasingly large microsolvated clusters taken from liquid phase simulations show that adiabatic electron affinities increase systematically upon solvation, as for optimized gas-phase geometries. Dynamical simulations after vertical attachment indicate that the excess electron, which is initially found delocalized, localizes around the nucleobases within a 15 fs time scale. This transition requires small rearrangements in the geometry of the bases.