An exceptionally stable hollow cage containing 20 scandium atoms and 60 carbon atoms has been identified. This Sc20C60 molecular cluster has a Th point group symmetry and a volleyball-like shape that we refer to below as "Volleyballene". Electronic structure analysis shows that the formation of delocalized π bonds between Sc atoms and the neighboring pentagonal rings made of carbon atoms is cru...

Quantum mechanical calculations of different energies components of 1,10-phenanthroline in ground state were carried out by DFT method , in isolated state and in various solvents to study the effects of solvents on various energy components . The solvation energy, chemical potential, hardness, electrophilicity of 1,10-phenanthroline were calculated with the help of computed HOMO-LUMO gap of 1,1...

The quest for a molecular rectifier is among the major challenges of molecular electronics. We introduce three simple rules to design an efficient rectifying molecule and demonstrate its functioning at the theoretical level, relying on the NEGF-DFT technique. The design rules notably require both the introduction of asymmetric anchoring moieties and a decoupling bridge. They lead to a new recti...

Dynamic behaviors of chemical concepts in density functional theory such as frontier orbitals (HOMO/LUMO), chemical potential, hardness, and electrophilicity index have been investigated in this work in the context of Bohn-Oppenheimer quantum molecular dynamics in association with molecular conformation changes. Exemplary molecular systems like CH5 , Cl (H2O)30 and Ca 2+ (H2O)15 are studied at ...

Simulations of the photoconversion of 4a,4b-dihydrophenanthrene (DHP) to stilbene, using semiclassical electron-radiation-ion dynamics, are reported. The carbon single bond connecting the phenyl rings breaks approximately 200 fs after the laser pulse is turned off. In the results shown here, the excited cis-stilbene molecule then further isomerizes to the trans conformation after about 1 ps. Ea...

Detailed simulations are reported for the coupled dynamics of electrons and nuclei in the isomerization reaction of cis-stilbene stimulated by laser excitation. The results demonstrate that, in addition to the traditional vinyl and vinyl– phenyl torsions, the HCCH torsional coordinate of the vinyl group also makes a significant contribution to the HOMO and LUMO couplings that yield nonradiative...

Superhalogens may interact with appropriate metal atoms to form complex compounds. In the present study, this idea is demonstrated by considering the interaction of PdO3 ‘superhalogen’ with Ca atom which leads to the formation of complex CaPdO3. DFT and QTAIM approaches are employed to estimate the nature and strength of interaction. We have revealed this interaction as ionic and very similar t...

The development of new conjugated organic materials for dyes, sensors, imaging, and flexible light emitting diodes, field-effect transistors, and photovoltaics has largely relied upon assembling π-conjugated molecules and polymers from a limited number of building blocks. The use of the dithiolodithiole heterocycle as a conjugated building block for organic materials is described. The resulting...

An approximated hardness kernel, which includes the second derivative with respect to the density of the kinetic energy, the electron-electron coulomb repulsion, and the exchange density functionals, has been tested for the calculation of the global hardness. The results obtained for a series of 40 cations and neutral systems and 16 anions represent in most cases an improvement of the results o...

Quantum mechanical calculations of different energies components of 1,10-phenanthroline in ground state were carried out by DFT method , in isolated state and in various solvents to study the effects of solvents on various energy components and global properties. The solvation energy, chemical potential, hardness, electrophilicity of 1,10-phenanthroline were calculated with the help of computed...