Kinetic Trapping of Charge-Transfer Molecules at Metal Interfaces.

ABSTRACT: Despite the common expectation that conjugated organic molecules on metals adsorb in a flat-lying layer, several recent studies have found coverage-dependent transitions to upright-standing phases, which exhibit notably different physical properties. In this work, we argue that from an energetic perspective, thermodynamically stable upright-standing phases may be more common than hitherto thought. However, for kinetic reasons, this phase may often not be observed experimentally. Using first-principles kinetic Monte Carlo simulations, we find that the structure with lower molecular density is (almost) always formed first, reminiscent of Ostwald's rule of stages. The phase transitions to the upright-standing phase are likely to be kinetically hindered under the conditions typically used in s

SUBMITTER: Werkovits A 

PROVIDER: S-EPMC10895664 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature