Lone pairs explain the structure of many molecular solids, as well chain-like or layered structures encountered in chalcogenide crystals. Such chalcogenides have enabled a plethora applications, including phase-change memories, thermoelectrics, topological insulators photoconductors. In these, lone also are invoked to unconventional material properties. The presence so-called van der Waals gaps...

HP polytype of BiNiO(PO4) (600 °C, 5 GPa) shows the same structural units as AP one but in a denser form. Bi–Bi contacts intra/inter are surprisingly identical due to lone pair electron interaction via sharp σ* bonding at Fermi level.

The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G were carried out to study the interaction of Dopamine with carbon nanotube.The nanotube used in this study, includes 60 C atoms (6, 6) type. Relative and formation energies ofcompounds, Muliken charges, occupancy, the highest occupied molecular orbital (HOMO) and thelowest unoccupied mole...

The local structures of the inorganic component of selected organic–inorganic perovskites (OIPs) are studied by analyzing the X-ray pair distribution function. Whereas the long-range structure of each perovskite is the untilted Pm3jm phase, all the OIPs showed significant internal distortion of the octahedra. Varying the halide has a significant impact on the lattice constant. There is evidence...

The crystal structures of mono- and diperiodic lead(II) complexes with Kemp’s tricarboxylate are searched for possible effects the lone pair, particularly through Pb⋅⋅⋅H interactions. triacid (H 3 kta; cis,cis- 1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid) has been used to synthesize three under solvo-hydrothermal conditions. [Pb (kta)Cl ] ( 1 ) kta)(kta) 2 both coordination polymers dis...