Related papers: Stretching of BDT-gold molecular junctions: thiol …
The electronic transport properties and switching mechanism of single photochromic diarylethene derivatives sandwiched between two gold surfaces with closed and open configurations are investigated by a fully self-consistent nonequilibrium…
Several dissociated and two non-dissociated adsorption structures of the phenol molecule on the Si(001)-(2 \times 1) surface are studied using density functional theory with various exchange and correlation functionals. The relaxed…
The calculation of electronic conductance of nano-scale junctions from first principles is a long standing problem in molecular electronics. Here we demonstrate excellent agreement with experiments for the transport properties of the…
Molecular dynamics simulations are obtained and analyzed to study pairing of 1-hexyl-3-methylimidazolium and tetrafluoroborate ions in n-pentanol, in particular by evaluating the potential-of-mean-force between counter ions. The present…
We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only…
For investigation of electron transport on the nanoscale, a system possessing a simple to interpret electronic structure is composed of alkane chains bridging two electrodes via end groups; to date the majority of experiments and…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
In this paper, equilibrium molecular dynamics simulations were performed on Au-SAM (self-assembly monolayer)-Au junctions. The SAM consisted of alkanedithiol molecules. The out-of-plane (z-direction) thermal conductance and in-plane (x- and…
To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density functional theory (TDDFT) calculations of the…
Combining density functional theory calculations for molecular electronic structure with a Green function method for electron transport, we calculate from first principles the molecular conductance of benzene connected to two Au leads…
We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT)…
Light nuclei have much smaller binding energy compared to the temperature of the system created in heavy-ion collisions. Consequently, the distributions of light nuclei can be used to probe the freeze-out properties, such as correlation…
We study the transverse momentum spectra of light nuclei (deuteron, anti-deuteron and triton) produced in Gold-Gold (Au-Au) collisions in different centrality bins by the blast wave model with Tsallis statistics. The model results are in…
We report on electronic transport calculations for self-assembled mono-layers (SAM) of 1,4-phenylene diisocyanide on Au(111) contacts. Experimentally one observes more structure (i.e peaks) within the measured conductance curve for this…
We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results…
The thermodynamic and kinetic aspects of the methanolysis and hydrolysis reactions of glycerol triacetate or triacetin, a model triacylglycerol compound, were investigated by using Density Functional Theory (DFT) at the B3LYP/6-31++G(d,p)…
The benzene cation (C6H6+) has a doublet (e_{1g}) ground state in hexagonal ring (D_{6h}) geometry. Therefore a Jahn-Teller (JT) distortion will lower the energy. The present theoretical study yields a model Huckel-type Hamiltonian that…
Ab-initio density functional theory (DFT) calculations of the relative stability of anatase and rutile polymorphs of TiO2 were carried using all-electron atomic orbitals methods with local density approximation (LDA). The rutile phase…
Transport properties of molecular junctions are notoriously expensive to calculate with ab initio methods, primarily due to the semi-infinite electrodes. This has led to the introduction of different approximation schemes for the…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. When a molecular junction weakly coupled to external electrodes, charging effects do play an important role (Coulomb blockade…