Water-accelerated π-Stacking Reaction in Benzene Cluster Cation.

ABSTRACT: Single molecule electron devices (SMEDs) have been widely studied through both experiments and theoretical calculations because they exhibit certain specific properties that general macromolecules do not possess. In actual SMED systems, a residual water molecule strongly affects the electronic properties of the SMED, even if only one water molecule is present. However, information about the effect of H₂O molecules on the electronic properties of SMEDs is quite limited. In the present study, the effect of H₂O on the ON-OFF switching property of benzene-based molecular devices was investigated by means of a direct ab initio molecular dynamics (AIMD) method. T- and H-shaped benzene dimers and trimers were examined as molecular devices. The present calculations showed tha

SUBMITTER: Tachikawa H 

PROVIDER: S-EPMC6382828 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature