Related papers: Metallic bonds become molecular-like in atomic-siz…
Analysis of the electron density distribution in clusters composed of hydrogen fluoride, water, and ammonia molecules, especially within the hydrogen-bond domains, reveals the existence of both \sigma- and \pi-binding between molecules. The…
Chemical bonds are considered in light of correlation of valence electrons that is strengthened when the bond is dissociated. In the framework of the unrestricted Hartree-Fock single-reference version of the configuration interaction…
Soft, amorphous solids such as tissues, foams, and emulsions are composed of deformable particles. However, the effect of single-particle deformability on the collective behavior of soft solids is still poorly understood. We perform…
Optical control over elementary molecular vibration establishes fundamental capabilities for exploiting the broad range of optical linear and nonlinear phenomena. However, experimental demonstration of the coherently driven molecular…
A comprehensive review is presented of single molecule junction conductance measurements across families of molecules measured while breaking a gold point contact in a solution of molecules with amine end groups. A theoretical framework…
Elements of group I in the Periodic table have valence electrons of s-type and are usually considered as simple metals. Crystal structures of these elements at ambient pressure are close-packed and high-symmetry of bcc and fcc types,…
The formation and rupture of atomic-sized contacts is modelled by means of molecular dynamics simulations. Such nano-contacts are realized in scanning tunnelling microscope and mechanically controlled break junction experiments. These…
The formation of molecules and supramolecular structures results from bonding by conservative forces acting among electrons and nuclei and giving rise to equilibrium configurations defined by minima of the interaction potential. Here we…
The solidification of metallic droplets into powder particles involves a complex interplay between heat diffusion, surface tension, and geometric constraints. In confined, curved systems -- such as those encountered in atomisation,…
We measure the low bias conductance of a series of substituted benzene diamine molecules while breaking a gold point contact in a solution of the molecules. Transport through these substituted benzenes is by means of nonresonant tunneling…
Understanding the formation of metal-molecule contact at the microscopic level is the key towards controlling and manipulating atomic scale devices. Employing two isomers of bipyridine, $4, 4^\prime$ bipyridine and $2, 2^\prime$ bipyridine…
Three new measures of relative electron motion are introduced: equimomentum, antimomentum, and momentum-balance. The equimomentum is the probability that two electrons have the exact same momentum, whereas the antimomentum is the…
The electronic and transport properties of atomic-size contacts are analyzed theoretically using a self-consistent tight-binding model. Our results show that, for s-like metals, a sufficiently narrow contact exhibits well defined resonant…
Normal modes provide a fundamental basis for understanding crucial properties of solids, such as the thermal conductivity, the heat capacity and the sound propagation. While the normal modes are excellently described by plane waves in…
Molecular electronics targets tiny devices exploiting the electronic properties of the molecular orbitals, which can be tailored and controlled by the chemical structure/conformation of the molecules. Many functional devices have been…
The conductance through a molecular device including electron-electron and electron-phonon interactions is calculated using the Numerical Renormalization Group method. At low temperatures and weak electron-phonon coupling the properties of…
The charge, bonding, and optical properties of the calcium-doped boron cluster B$_7$Ca$_2$ have been systematically investigated using density functional theory calculations. Extensive global basin-hopping searches identify a single-ring…
Colloidal molecules are ideal model systems for mimicking real molecules and can serve as versatile building blocks for the bottom-up self-assembly of flexible and smart materials. While most colloidal molecules are rigid objects, the…
Efficient detection of harmful organic volatile compounds is a major health and environmental need in industrialized societies. Tailor-made metal-organic frameworks and other coordination polymers are emerging as promising sensing molecular…
Technologies for manipulating single atoms have advanced drastically in the past decades. Due to their excellent controllability of internal states, atoms serve as one of the ideal platforms as quantum systems. One major research direction…