Papers (1-3 of 3)

1. Transition to Atomic Wire Electrode Actuates Gold-thiol Spin Valve

   04 Aug 2020 | | Contributor(s):: Avinash Prakash

   In resemblance of the mechanically-controlled break junction, we considered the molecule 1,4-benzenedithiol (1,4-BDT) making ohmic contacts with gold in three distinct configurations of the gold electrodes. Simulations of non-equilibrium charge transport within density functional theory,...

2. Optical Absorption in B13 Cluster: A Time-dependent Density Functional Approach

   19 Feb 2013 | | Contributor(s):: Ravindra L Shinde, Meenakshi Tayade

   The linear optical absorption spectra of three isomers of planar boron cluster B13 are calculated using time dependent spin-polarized density functional approach. The geometries of these cluster are optimized at the B3LYP/6-311+G* level of theory. Even though the isomers are almost degenerate,...

3. First Principles Non-Equilibrium Green's Function Modeling of Vacum and Oxide Barrier Tunneling

   out of 5 stars 

   01 Dec 2008 | | Contributor(s):: Kirk H. Bevan

   Vacuum and oxide barrier electron tunneling phenomena have been studied at length for several decades. Yet with electron device barrier widths now commonly measured in atomic units, complex quantum mechanical phenomena such as wavefunction coupling, surface states, and interface bonds have begun...