The Infona portal uses cookies, i.e. strings of text saved by a browser on the user's device. The portal can access those files and use them to remember the user's data, such as their chosen settings (screen view, interface language, etc.), or their login data. By using the Infona portal the user accepts automatic saving and using this information for portal operation purposes. More information on the subject can be found in the Privacy Policy and Terms of Service. By closing this window the user confirms that they have read the information on cookie usage, and they accept the privacy policy and the way cookies are used by the portal. You can change the cookie settings in your browser.
The conductance of a benzene molecule connected to two ruthenium (Ru) electrodes through two C(H) anchoring groups is investigated using a self-consistent ab initio approach that combines the non-equilibrium Green’s function formalism with density functional theory. Our calculations demonstrate that a nearly perfect conductance with magnitude exceeding 84% of the conductance quantum G 0 can...
We discuss two problems in the conventional approach for studying charge transport in molecular electronic devices that is based on the non-equilibrium Green’s function formalism and density functional theory, i.e., the bound states and the numerical integration of the non-equilibrium density matrix. A scheme of filling the bound states in the bias window and a method of patching the non-equilibrium...
Set the date range to filter the displayed results. You can set a starting date, ending date or both. You can enter the dates manually or choose them from the calendar.