Adsorption of transition atoms on a (8,0) zigzag single-walled boron nitride (BN) nanotube has been investigated using density-functional theory methods. Main focuses have been placed on configurations corresponding to the located minima of the adsorbates, the corresponding binding energies, and the modified electronic properties of the BN nanotubes due to the adsorbates. We have systemically s...

a number of redox-active coordination polymers (cps) or metal-organic frameworks (mofs) have been successfully synthesized using transition metals and bridging ligands. this article aims to deal with gathering the aforementioned disperse issues regarding the electroactive cps. it also goes towards illustrating the effects of various factors on the electrochemical behavior of cps including natur...

The complexation reactions between N,N'-3,6-dioxa-1,8-octanebis (salicylaldimine) [saldioxen(I)] and Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II) were studied spectrophotometrically in methanol solution at 25 °C. The stoichiometry of the complexes were obtained as 2:1 and 1:1 sadioxen-metal ion using mole ratio method. The formation constants of the complexes were determined, a...

The quantum states in metal clusters bunch into supershells with associated orbitals having shapes resembling those in atoms, giving rise to the concept that selected clusters could mimic the characteristics of atoms and be classified as superatoms. Unlike atoms, the superatom orbitals span over multiple atoms and the filling of orbitals does not usually exhibit Hund's rule seen in atoms. Here,...

By means of first-principles calculations, the interaction of twelve different transition metal atoms (M 1⁄4 Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au) of groups VIII–XI with phosphomolybdic acid (H3PMo12O40, PMA), a newly emerging medium for trapping transition metal atoms, has been systematically investigated. The M–PMA systems have very high stability with the binding energies of tr...

in this work, we report results of calculations based on the density functional theory of different species metal-ozone, containing mercury, silver and gold. the chosen species range from small molecules and large transition-metal containing ozone with mercury, silver and gold complexes. a comparative analysis of the description of the metal-oxygen bond obtained by different methodologies is pr...