Related papers: Stabilizing single atom contacts by molecular brid…
We develop a theoretical approach to quantum transport through single conjugated organic molecules that accurately accounts for all molecular excited and ground states via a semi-empirical many-body molecular Hamiltonian. We then calculate…
In this combined experimental and simulation study, we utilize bond-order topology to quantitatively match particle volume fraction in mechanically uniformly compressed colloidal suspensions with temperature in atomistic simulations. The…
Trapped singly-charged ions can crystallize as a result of laser cooling. The emerging structure depends on the number of particles and on the geometry of the trapping potential. In linear multipole radiofrequency traps, the geometry of the…
We report transport measurements through a single-molecule magnet, the Mn12 derivative [Mn12O12(O2C-C6H4-SAc)16(H2O)4], in a single-molecule transistor geometry. Thiol groups connect the molecule to gold electrodes that are fabricated by…
Single chlorophyll-a molecules, a vital resource for the sustenance of life on Earth, have been investigated by using scanning-tunneling-microscope manipulation and spectroscopy on a gold substrate at 4.6 K. The chlorophyll-a binds on…
Gold nanoclusters encapsulated with organic molecules are of great interest for its possible applications in the fields of molecular electronics, catalysis and medical science. Here we demonstrate that monolayer and bilayer films of…
Attractive colloids diffuse and aggregate to form gels, solid-like particle networks suspended in a fluid. Gravity is known to strongly impact the stability of gels once they are formed. However, its effect on the process of gel formation…
A computational approach for predictive simulations of the nanoscale morphology in the early steps of the formation of the interface between metals and organic molecular semiconductors is presented. Despite the relevance of the…
Crystallization often proceeds through successive stages that lead to a gradual increase in organization. Using molecular simulation, we determine the nucleation pathway for solid solutions of copper and gold. We identify a new nucleation…
We present periodic Density Functional Theory calculations of the electronic properties of molecular junctions formed by amine-, and thiol-terminated alkane chains attached to two metal (Au, Ag) electrodes. Based on extensive analysis that…
If the factors controlling the decay in single-molecule electrical conductance G with molecular length L could be understood and controlled, then this would be a significant step forward in the design of high-conductance molecular wires.…
All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…
We present a Tight-Binding Molecular Dynamics investigation of the stability, the geometrical and the electronic structure of suspended monatomic transition metal chains. We show that linear and stable monatomic chains are formed at…
Associative electronic detachment (AED) between anions and neutral atoms leads to the detachment of the anion's electron resulting in the formation of a neutral molecule. It plays a key role in chemical reaction networks, like the…
We present a novel binding mechanism where a neutral Rydberg atom and an atomic ion form a molecular bound state at large internuclear distance. The binding mechanism is based on Stark shifts and level crossings which are induced in the…
In this work we show that the molecular chemical bond formation and dissociation in presence of the d-band of a metal catalyst can be described as a Quantum Dynamical Phase Transition (QDPT). This agree with DFT calculations that predict…
Engineering structure of grain boundaries (GBs) by solute segregation is a promising strategy to tailor the properties of polycrystalline materials. Theoretically it has been suggested that solute segregation can trigger phase transitions…
We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that…
Electrochemical methods have recently become an interesting tool for fabricating and characterizing nanostructures at room temperature. Simplicity, low cost and reversibility are some of the advantages of this technique that allows to work…
A percolation model is proposed to explain the structural phase transitions found in Li$_{1-x}$H$_x$IO$_3$ mixed crystals as a function of the concentration parameter $x$. The percolation thresholds are obtained from Monte Carlo simulations…