The Role of Theory in Molecular Electronics

Abstract

Molecular electronics uses molecular materials in which the molecules retain their separate identity. As a result, the properties of such materials depend on the molecular properties, the molecular arrangement, and the molecular interactions. Theory seeks to guide, inform and systematize the design and synthesis of effective molecular materials. It treats molecular properties mainly by molecular orbital methods, molecular arrangements by packing and molecular dynamics techniques, and molecular interactions by electromagnetic or quantum mechanical approaches. When these are combined, the material properties can be treated more successfully when the interactions are not essential for their existence. Current challenges to theory include understanding self-assembly and developing computer-aided design of molecules for electronics.