Computer simulation of electrical characteristics of a nanocontact “Au — 1.8-nonodiyne — Au”

The results of computer simulation of electrical characteristics (transmission spectrum, density of states, current-voltage characteristic, differential conductivity) of symmetric and asymmetric nanocontacts “Au - 1.8-nonodiyne - Au” are presented in the framework of the theory of the electron density functional in the local density approximation. Modeling features implemented in the Atomistix ToolKit with Virtual NanoLab. It is revealed that a symmetric nanocontact has a weak gate property, passing the current mainly in one direction, and this property deteriorates in asymmetric contact. The appearance of a significant negative differential resistance at a positive sign of the applied voltage is shown. The results may be useful for the simulation of electrical properties of nanocontacts and the elements of nanoelectronics.