Toward Targeted Kinetic Trapping of Organic-Inorganic Interfaces: A Computational Case Study.

ABSTRACT: Properties of inorganic-organic interfaces, such as their interface dipole, strongly depend on the structural arrangements of the organic molecules. A prime example is tetracyanoethylene (TCNE) on Cu(111), which shows two different phases with significantly different work functions. However, the thermodynamically preferred phase is not always the one that is best suited for a given application. Rather, it may be desirable to selectively grow a kinetically trapped structure. In this work, we employ density functional theory and transition state theory to discuss under which conditions such a kinetic trapping might be possible for the model system of TCNE on Cu. Specifically, we want to trap the molecules in the first layer in a flat-lying orientation. This requires temperatures that are suf

SUBMITTER: Werkovits A 

PROVIDER: S-EPMC8796281 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature