Simple orbital theory for the molecular electrician

Theories of molecular electronic devices (MEDs) are quite involved in general. However, various prominent features of MEDs can be understood drawing only on elementary quantum theory. To support this point of view, we provide a two component orbital theory that enables one to reproduce various important features of MEDs. In this theory, the device orbitals are divided into two components, each of which is obtained from simple rules. To illustrate our two-component model, we apply it to explain, among other things, the conductance suppression in cross-conjugated systems and the dependence of the conductance on the contact position in aromatic systems. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3603444]