Structures of the isomeric adamantanediyl dications C(10)H(14)(2+) and protio-1- and protio-2-adamantyl dications C(10)H(16)(2+) were investigated by using the density functional theory (DFT) method at the B3LYP/6-31G** level. Four structures, 1 b-e, were found to be minima on the potential energy surface of C(10)H(14)(2+). The 1,3-adamantanediyl dication 1b with two bridgehead tertiary carboca...

Orbital-related physics attracts growing interest in condensed matter research, but direct real-space access of the orbital degree of freedom is challenging. We report a first, real-space, imaging of a surface-assisted orbital ordered structure on a cobalt-terminated surface of the well-studied heavy fermion compound CeCoIn5. Within small tip-sample distances, the cobalt atoms on a cleaved (001...

We investigate periodical oscillations in the conductance of suspended Au and Pt atomic chains during elongation under mechanical stress. Analysis of conductance and shot noise measurements reveals that the oscillations are mainly related to variations in a specific conduction channel as the chain undergoes transitions between zigzag and linear atomic configurations. The calculated local electr...

The potential energy surface of gaseous glycine determined years ago in the ab initio B3LYP/6-311++G** calculations is composed of thirteen stable conformers. We performed the ab initiomolecular orbital calculations as the starting point to carry out a force field and normal coordinatecalculation on the most stable conformer of non-zwitterionic glycine [conformer (I)]. Thecalculations were carr...

Lead (Pb) halide perovskites have achieved great success in recent years due to their excellent optoelectronic properties, which is largely attributed the lone-pair s orbital-derived antibonding states at valence band edge. Guided by key band-edge orbital character, a series of ns2-containing (i.e., Sn2+, Sb3+, Bi3+) Pb-free perovskite alternatives been explored as potential photovoltaic candid...

Electron capture cross sections in collisions of C3+ ions with atomic hydrogen have been studied using the close-coupling two-centre atomic orbital (AO) expansion method by treating the collision system in a quasi-two-electron model. Total electron capture cross sections to the dominant individual singlet and triplet excited states are calculated over the energy range 0.1– 50 keV amu−1. The res...

purpose : to report a patient with orbital pseudotumor masquerading as orbital cellulitis case report : a 42-year-old woman was referred to orbit and oculoplastic clinic with 6 days history of left orbital pain, proptosis, lid edema and fever. clinical finding included severe lid edema, chemosis, conjunctival injection and severe restriction in extraocular motility. she was diagnosed as orbital...

We theoretically analyze spin filtering in two-terminal systems, induced by the spin-orbit interaction (SOI), as a possible origin of ``chirality-induced selectivity'' (CISS) effect observed experimentally chiral molecules, such DNA. Due to Bardarson's theorem, cannot be realized molecule containing one orbital-channel. However, when two orbitals are involved, SOI can induce coupled terminals w...

Compound (N,N-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanolsolution of 2-Hydroxybanzaldehyde and 1,2-diaminophenylene. The compound was characterized by1H NMR, infrared spectroscopy (FT-IR) data and analytical data. The geometrical parameters andenergies have been obtained from Density Functional Theory (DFT) B3LYP method and Hartree-Fock (HF) method with 3-21...