Shallow and deep trap states of solvated electrons in methanol and their formation, electronic excitation, and relaxation dynamics.

ABSTRACT: We present condensed-phase first-principles molecular dynamics simulations to elucidate the presence of different electron trapping sites in liquid methanol and their roles in the formation, electronic transitions, and relaxation of solvated electrons (e_met ^-) in methanol. Excess electrons injected into liquid methanol are most likely trapped by methyl groups, but rapidly diffuse to more stable trapping sites with dangling OH bonds. After localization at the sites with one free OH bond (1OH trapping sites), reorientation of other methanol molecules increases the OH coordination number and the trap depth, and ultimately four OH bonds become coordinated with the excess electrons under thermal conditions. The simulation identified four distinct trapping states with diffe

SUBMITTER: Lan J 

PROVIDER: S-EPMC8966712 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature