Related papers: Chemical Bonding in the C$_2$ Molecule
Original carbon allotropes, orthorhombic C8, C10, C12 and C14 presenting mixed sp2 and sp3 carbon hybridizations exhibiting ethene like and propadiene like embedded units are proposed from crystal chemistry and calculations within the…
The recently synthesized M\"obius carbon nanobelts (CNBs) have gained attention owing to their unique $\pi$-conjugation topology, which results in distinctive electronic properties with both fundamental and practical implications. Although…
Nitrogen doped graphene and carbon nanotubes are popularly in focus as metal-free electro-catalysts for oxygen reduction reactions (ORR) central to fuel-cells. N doped CNTs have been also reported to chemisorb mutually, promising a route to…
The observation of a stable doublet pattern in the field-emission electron microscopy of a linear atomic chain requires a stable mechanism breaking the axial symmetry, which is not identified correctly by Mikhailovskij et al. [Phys. Rev. B…
The influence of spin-orbit interaction on chemical bonds in elemental solids and homonuclear dimers is analyzed by means of density-functional-theory calculations. Employing highly precise all-electron full-potential methodology, our…
Calculations of the conductance of a carbon nanotube (CNT)-molecule-CNT structure are in agreement with experimental measurements [1]. The features in the transmission correspond directly to the features of the isolated molecular orbitals.…
A bismuth bond, a type of pnictogen bonding interaction, occurs in chemical systems when there is evidence of a net attractive interaction between the electrophilic region of a covalently or coordinately bonded bismuth atom and the…
We report a theoretical study of the effects of electronic correlations, magnetic properties, and chemical bonding in the recently synthesized high-pressure orthorhombic phase of FeN$_2$ using the DFT+dynamical mean-field theory approach.…
We develop an effective tight-binding Hamiltonian for spin-orbit (SO) interaction in bent carbon nanotubes (CNT) for the electrons forming the $\pi$ bonds between the nearest neighbor atoms. We account for the bend of the CNT and the…
Despite its success, the composite fermion (CF) construction possesses some mathematical features that have, until recently, not been fully understood. In particular, it is known to produce wave functions that are not necessarily…
The carbon atom provides the backbone for the complex organic chemistry composing the building blocks of life. The physics of the carbon nucleus in its predominant isotope, $^{12}$C, is similarly full of multifaceted complexity. Some…
Atoms with a highly excited electron, called Rydberg atoms, can form unusual types of molecular bonds. The bond differs from the well known ionic and covalent bonds not only by its binding mechanism, but also by its bond length ranging up…
The system of an iron phthalocyanine molecule on the Au(111) surface, has been studied recently due to its peculiar properties. In particular, several surprising results of scanning tunneling spectroscopy changing the position of the…
This article investigates entanglement of the motional states of massive coupled oscillators. The specific realization of an idealized diatomic molecule in one-dimension is considered, but the techniques developed apply to any massive…
The hydrogen molecules $H_2$ and $(H_2)_2$ are analyzed with electronic correlations taken into account between the $1s$ electrons exactly. The optimal single-particle Slater orbitals are evaluated in the correlated state of $H_2$ by…
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…
Starting from the structure of the (TTM-TTP)I_3 molecular-based material, we examine the characteristics of frontier molecular orbitals using ab initio (CASSCF/CASPT2) configurations interaction calculations. It is shown that the…
The interaction of carbon atoms with solid carbon monoxide (CO) is a fundamental process in astrochemistry, influencing the formation of complex organic molecules in interstellar environments. This study investigates the adsorption and…
We found, using density-functional theory calculations within the generalized gradient approximation, that Cs$_2$AgF$_4$ is stabilized in the insulating orthorhombic phase rather than in the metallic tetragonal phase. The lattice distortion…
Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…