Related papers: Orientational Ordering and Binding in Alkali doped…
The study is devoted to elaboration of an alternative image of conjugation in acyclic polyenes as a weak and essentially local delocalization of initially-localized pairs of electrons ascribed to individual double bonds (instead of…
Recently we have predicted [Phys. Rev. Lett. May 2005(cond-mat/0504694)] that Ti-decorated carbon nanotubes can absorb up to 8-wt% hydrogen at ambient conditions. Here we show that similar phenomena occurs in light transition-metal…
We study the successive addition reaction of .OH on fullerene C60. We confirm that the lowest energy isomers of C60(OH)n form a belt of hydroxyl groups around the equator of C60, but ask the question of what governs the relative stability…
We present the theory and implementation of a highly efficient relativistic third-order algebraic diagrammatic construction [ADC(3)] method based on a four-component (4c) Dirac-Coulomb (DC) Hamiltonian for the calculation of ionization…
The free energy of mixing and the entropy of mixing for Cu$_{x}$Al$_{1-x}$ liquid binary alloys have been systematically investigated by using the electronic theory of metals along with the perturbation approach at a thermodynamic state…
A Coulomb lattice-gas model with a host lattice screening mechanism is adapted to describe the ordering phenomena in alkali-metal fullerides of body-centered-cubic structure. It is assumed that the electric charge of an alkali ion residing…
The energy spectra of light-mass kaonic nuclei were investigated using the theoretical framework of the $0s$-orbital model with zero-range $\bar{K} N$ and $\bar{K}\bar{K}$ interactions of effective single-channel real potentials. The…
Unique among alkali-doped $\textit {A}$$_3$C$_{60}$ fullerene compounds, the A15 and fcc forms of Cs$_3$C$_{60}$ exhibit superconducting states varying under hydrostatic pressure with highest transition temperatures at $T_\textrm…
Organic paramagnetic and electroactive molecules are attracting interest as core components of molecular electronic and spintronic devices. Currently, further progress is hindered by the modest stability and reproducibility of the…
It is of great importance to develop inorganic solid electrolytes with high ionic conductivity, thus enabling solid state Li-ion batteries to address the notorious safety issue about the current technology due to use of highly flammable…
The formal link between the linear combination of atomic orbitals approach to density functional theory and two-center Slater-Koster tight-binding models is used to derive an orthogonal $d$-band tight-binding model for iron with only two…
Cs$_3$C$_{60}$ in the A15 structure is an antiferromagnet at ambient pressure in contrast with other superconducting trivalent fullerides. Superconductivity is recovered under pressure and reaches the highest critical temperature of the…
Universal properties of the Coulomb interaction energy apply to all many-electron systems. Bounds on the exchange-correlation energy, inparticular, are important for the construction of improved density functionals. Here we investigate one…
We study the photoionization properties of the C_60 versus C_240 molecule in a spherical jellium frame of density functional method. Two different approximations to the exchange-correlation (xc) functional are used: (i) The…
First-principles calculations using density functional theory and two methods in comparison, Quantum ESPRESSO and Siesta, are done on large supercells which describe different placements of two identical adsorbed alkali metal atoms (of…
The effect of anchoring group on the electrical conductance of a single molecule bridging two Au electrodes was studied using di-substituted (isocyanide (CN-), thiol (S-) or cyanide (NC-)) benzene. The conductance of a single…
Molecular Mechanics describes molecules as particle configurations interacting via classical potentials. These {\it configurational energies} usually consist of the sum of different phenomenological terms which are tailored to the…
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…
High-resolution mass spectra of helium droplets doped with C$_{60}$ and formic acid (FA) are ionized by electrons. Positive ion mass spectra reveal cluster ions [(C$_{60}$)$_p$FA$_n$]$^+$ together with their hydrogenated and dehydrogenated…
We describe an empirical, self-consistent, orthogonal tight-binding model for zirconia, which allows for the polarizability of the anions at dipole and quadrupole levels and for crystal field splitting of the cation d orbitals. This is…