We perform theoretical calculations of the tunnelling current through various small organic molecules sandwiched between gold electrodes by using both a tunnel barrier model and an ab initio transport code. The height of ...
Th adsorption energies of methanethiolate on Au(111) have been calculated using periodic density functional theory (DFT), based on the SIESTA methodology, with an internal coordination implementation for geometry input and ...
Hoft, Rainer; Cortie, Michael; Ford, Mike(Taylor & Francis Ltd., 2007)
We perform density functional theory and non-equilibrium Green's function calculations of the conductance of a gold wire and a 1,4-phenylenedimethanethiol (XYL) molecule adsorbed between Au(111) electrodes using the ...
We perform density functional theory (DFT) calculations of the stretching of Au(111)?X?Au(111) molecular junctions where X is either a thiyl or ethynyl biradical. The equilibrium geometries for the radicals adsorbing on ...
We perform ab initio density functional theory calculations of the tunneling current through an electrode molecule electrode system with four different small organic molecules, benzenedithiol (BDT), benzenedimethanethiol ...
Hoft, Rainer; Gale, Julian; Ford, Mike(Taylor & Francis Ltd, 2006)
We implement a flexible Z-matrix approach in the density functional theory (DFT) periodic boundary conditions code, SIESTA. This allows a mixture of Z-matrix and Cartesian coordinates to be used for geometry specification ...
We use ab initio calculations of the tunneling current through a 1,4-phenylenedimethanethiol (XYL) molecule adsorbed between Au(111) electrodes to show that there are circumstances under which tunneling currents can be ...
We perform density functional theory (DFT) calculations on molecular junctions consisting of a single molecule between two Au(111) electrodes. The molecules consist of an alkane or aryl bridge connecting acceptor, donor ...