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Now showing items 31-40 of 77
From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport
(2011)
A class of molecular ribbons, with almost-ideal charge transmission, that is weakly dependent on the anchoring structure or electrode crystalline orientation and easy to synthesize has been identified. Charge transport ...
Microscopic mechanism of electron transfer through the hydrogen bonds between carboxylated alkanethiol molecules connected to gold electrodes
(2014)
The atomic structure and the electron transfer properties of hydrogen bonds formed between two carboxylated alkanethiol molecules connected to gold electrodes are investigated by employing the non-equilibrium Green's ...
Protocol for classical molecular dynamics simulations of nano-junctions in solution
(2012)
Modeling of nanoscale electronic devices in water requires the evaluation of the transport properties
averaged over the possible configurations of the solvent. They can be obtained from classical
molecular dynamics for ...
Tailoring highly conductive graphene nanoribbons from small polycyclic aromatic hydrocarbons: a computational study
(2013)
Pyrene, the smallest two-dimensional mesh of aromatic rings, with various terminal thiol substitutions, has been considered as a potential molecular interconnect. Charge transport through two terminal devices has been ...
Current-induced energy barrier suppression for electromigration from first principles
(2011)
We present an efficient method for evaluating current-induced forces in nanoscale junctions, which naturally integrates into the nonequilibrium Green's function formalism implemented within density functional theory. This ...
Quantitative interpretation of the transition voltages in gold-poly(phenylene) thiol-gold molecular junctions
(2013)
The transition voltage of three different asymmetric Au/poly(phenylene) thiol/Au molecular junctions in which the central molecule is either benzene thiol, biphenyl thiol, or terphenyl thiol is investigated by first-principles ...
Electronic transport calculations for the conductance of Pt-1,4-phenylene diisocyanide-Pt molecular junctions.
(2010)
The low-bias transport properties of a single 1,4-phenylene diisocyanide (PDI) molecule
connected to two platinum (Pt) electrodes are investigated using a self-consistent ab initio
approach that combines the non-equilibrium ...
Proximity-induced topological state in graphene
(2014)
The appearance of topologically protected states at the surface of an ordinary insulator is a rare occurrence and to date only a handful of materials are known for having this property. An intriguing question concerns the ...
Stretching of BDT-goldmolecular junctions: thiol or thiolate termination?
(2014)
It is often assumed that the hydrogen atoms in the thiol groups of a benzene-1,4-dithiol dissociate when Au–benzene-1,4-dithiol–Au junctions are formed. We demonstrate, by stability and transport property calculations, ...
First-Principles Prediction of Metal-Free Magnetism and Intrinsic Half-Metallicity in Graphitic Carbon Nitride
(2012)
Transition metal-free magnetism and half-metallicity recently has been the subject of intense research activity due to its potential in spintronics application. Here we, for the first time, demonstrate via density functional ...