Formation and Stability of Low‐Dimensional Structures for Group VIIIB and IB Transition Metals: The Role of sd4 Hybridization

Transition Metal Nanostructures: Formation and Stability of Low‐Dimensional Structures for Group VIIIB and IB Transition Metals: The Role of sd4 Hybridization (Adv. Sci. 4/2016)

The simultaneous effect of 3d impurities of transition metals and oxygen vacancy defect on TiO2 anatase and rutile

In this work, the formation of oxygen-vacancy defect in 3d metals-doped TiO2 anatase and rutile structures is first investigated. The systematic calculations of formation energy, crystalline stability, band structure and density of state (DOS) of TiO2 samples of anatase and rutile doped with 3d transition metals with and without oxygen defect is done using FHI-aims as a software package based o...

DFT and HF Studies: Geometry, Hydrogen Bonding, Vibrational Frequencies and Electronic Properties of Enaminones and Their Complexes with Transition Metals

Enaminones are those structures made up three various functional groups including carbonyl, alkeneand amine groups which arelocated along with each other in a conjugate fashion. These compoundsare of much attention due to special characteristics and numerous applications. In the paper, sixvarious enaminone structures were theoretically optimized and after concluding, were compared withequivalen...

خواص مغناطیسی نانولوله گالیوم آرسناید زیگزاگ (0,9) آلایش‌یافته با عناصر واسطه

of 3d transition metals (Sc, Ti, Cr, Mn , Fe, Co, Ni) in both far and close situations were studied based on spin polarised density functional theory using the generalized gradient approximation (LDA) with SIESTA code. The electronic structures show that zigzag (0,9) GaAs nanotubes are non-magnetic semiconductors with direct band gap. It was revealed that doping of 11.11 % Fe and Mn concentrati...

Solution state studies on thermodynamic parameters and complexation behavior of inner transition metal ions with creatinine in aqueous and mixed equilibria

The determination of formation constants of binary inner transition metal complexes where M=Y(III) or La(III) or Ce(III) or Pr(III) or Nd(III) or Sm (III) or Gd (III) or Dy (III) or Th(IV) andL = Creatinine have been carried out using Irving–Rossotti titration technique in aqueous mediaat different temperatures and at ionic strength. To understand more about the nature ofequilibrium involving i...