Related papers: Metallic bonds become molecular-like in atomic-siz…
When two or more metallic nanoparticles are in close proximity, their plasmonic modes may interact through the near field, leading to additional resonances of the coupled system or to shifts of their resonant frequencies. This process is…
Experimentally resolving atomic-scale structural changes of a deformed glass remains challenging owing to the disordered nature of glass structure. Here, we show that the structural anisotropy emerges as a general hallmark for different…
This report deals with the correlation between the mechanical strength and thermal stability of systems extending from monatomic chains to surface skins and solids over the whole range of sizes with emphasis on the significance of atomic…
Consistently atomistic understanding of the mechanism behind the intriguing behavior of low-dimensional systems including monatomic chains, hollow tubes, surface skins, nanocavities, nanowires, and nanograins has long been a high challenge.…
Acoustic-directed assembly is a modular and flexible bottom-up technique with the potential to pattern a wide range of materials. Standing acoustic waves have been previously employed for patterning preformed metal particles, however,…
The surprisingly rich physics of a single Coulomb-blockaded metallic island, when coupled to quantum Hall edge channels, is now well established -- giving rise to charge fractionalization and multi-channel quantum impurity behavior. Here,…
A tight binding model for scanning tunneling microscopy images of a molecule adsorbed on a metal surface is described. The model is similar in spirit to that used to analyze conduction along molecular wires connecting two metal leads and…
In the past two decades, geometric phases have provided a powerful new way of looking at quantum mechanical systems, manifesting themselves in subtle but observable ways. Here, we use them to define a versatile function ("distribution of…
We review the binding and energy level alignment of $\pi$-conjugated systems on metals, a field which during the last two decades has seen tremendous progress both in terms of experimental characterization as well as in the depth of…
We report first-principles calculations of the inelastic current-voltage (I-V) characteristics of a gold point contact and a molecular junction in the nonresonant regime. Discontinuities in the I-V curves appear in correspondence to the…
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…
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…
A remarkably quantitative understanding of the electrical and mechanical properties of metal wires with a thickness on the scale of a nanometer has been obtained within the free-electron model using semiclassical techniques. Convergent…
The formation of bulk metallic glass requires the constituent elements to have a negative heat of mixing but has no restrictions on its magnitude. An understanding of this issue is lacking due to the absence of a valid method for describing…
A detailed and systematic density-functional theory (DFT) study of a series of early transition-metal carbides (TMC's) in the NaCl structure is presented. The focus is on the trends in the electronic structure and nature of bonding, which…
Chemical bonding governs how atoms interact to form compounds, thereby determining their physicochemical properties. Despite being an elusive concept, chemical bonding has led to the development of models and tools to explain and predict…
The accurate determination of the elastic properties is non-trivial for metallic foils. The measured elastic modulus is often described in literature as significantly smaller than the respective modulus of the bulk counterparts. This paper…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
We have used density functional perturbation theory to investigate the stiffness of interatomic bonds in small clusters of Si, Sn and Pb. As the number of atoms in a cluster is decreased, there is a marked shortening and stiffening of…
Differentiating structural evolution from structural development or formation opens many avenues of research. The study particularly advances the chemical and physical sciences, material science, energy science, and chemical engineering. By…