Related papers: Stabilizing single atom contacts by molecular brid…
Complex hierarchical shapes are widely known in biogenic single crystals, but growing of intricate synthetic metal single crystals is still a challenge. Here we report on a simple method for growing intricately shaped single crystals of…
The current miniaturization of electronic devices raises many questions about the properties of various materials at nanometre-scales. Recent molecular dynamics computer simulations have shown that small finite nanowires of gold exist as…
Liquid capillary-bridge formation between solid particles has a critical influence on the rheological properties of granular materials and, in particular, on the efficiency of fluidized bed reactors. The available analytical and…
In this thesis, I investigate the molecular electronic properties of molecular junctions formed from single molecules. I started my thesis by discusses the main theoretical methods using in this work density functional theory and the green…
The solid-state structures of organic charge transfer (CT) salts are critical in determining their mode of charge transport, and hence their unusual electrical properties, which range from semiconducting through metallic to superconducting.…
The effect on molecular transport due to chemical modification of the metal-molecule interface is investigated, using as an example the prototypical molecular device formed by attaching a p-disubstituted benzene molecule onto two gold…
Being motivated by recent synthesis of a monolayer of gold, named goldene, from the nano-laminated ternary ceramic phase of Ti3AuC2, we are proposing two phases of goldene viz. goldene-I and goldene-II as anode material for Lithium-Ion…
Recently Smit et al. [Nature 419, 906 (2002)] have reported that a single hydrogen molecule can form a bridge between Pt electrodes, which has a conductance close to one quantum unit, carried by a single channel. We present density…
We present results on electromigrated Au nanojunctions broken near the conductance quantum $77.5 \mu$S. At room temperature we find that wires, initially narrowed by an actively-controlled electromigration technique down to a few…
Tailoring material properties often requires understanding the solidification process. Herein, we introduce the geometric descriptor Soliquidy, which numerically captures the Euclidean transport cost between the translationally disordered…
Here we report on the formation of hybrid organic-metal composites via the incorporation of selected amino acids into the crystal lattice of single crystals of gold. We used electron microscopy, chemical analysis, and high resolution…
The formation of gold nanowires in vacuum at room temperature reveals a periodic spectrum of exceptionally stable diameters. This is identified as shell structure similar to that which was recently discovered for alkali metals at low…
Electron transport through a diatomic molecular tunnel junction shows wave like interference phenomenon. By using Keldysh non-equilibrium Green's function (NEGF) theory, we have explicitly presented current and differential conductance…
We present a confocal-microscopy study of demixing and remixing in binary liquids containing colloidal particles. First, particle-stabilized emulsions have been fabricated by nucleation and growth of droplets upon cooling from the…
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful…
Single-molecule junctions represent electromechanical systems at the edge of device miniaturization. Despite extensive studies on the interplay between mechanical manipulation and electron transport in molecular junctions, a thorough…
Isolated hydrogen and hydrogen pairs in bulk diamond matrix have been studied using density functional theory calculations. The electronic structure and stability of isolated and paired hydrogen defects are investigated at different…
A vertical connection of water is formed when a high voltage electrode is dipped in and pulled out of a container of deionized water. We considered the formation and dynamical characteristics of this vertical water bridge. For the first…
We have studied charge transport through individual Borromean Ring complexes, both with and without anchor groups, in gated double barrier tunneling junctions (DBTJs) formed using the electrical breakjunction technique on gold nanowires.…
We study the effects of gating and contact geometry on current through self-assembled monolayers of conjugated molecules strongly coupled to gold electrodes by sulfur ``anchor groups''. The current changes by more than an order of magnitude…