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...

2D nanomaterials, including graphene, transition metal oxide (TMO) nanosheets, transition metal dichalcogenide (TMD) nanosheets, etc., have offered an appealing and unprecedented opportunity for the development of high-performance electrode materials for lithium-ion batteries (LIBs). Although significant progress has been made on 2D nanomaterials for LIB applications in the recent years, some m...

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...

In the present paper pressure-temperature phase diagram of a generalized Hub-bard model with correlated hopping in a paramagnetic state at half-filling is determined by means of the generalized mean-field approximation in the Green function technique. The constructed phase diagram describes metal-to-insulator transition with increasing temperature, and insulator-to-metal transition under the ac...

Polyaniline/polystyrene (PAni/PS) composites were prepared in aqueous solution by polymerization of styrene and aniline in two-stages. Firstly styrene polymerize by using Ammonium persulfate (APS) as an oxidant in the presence of various surfactants such as poly(vinyl pyrrolidone) (PVP), hydroxypropylcellulose (HPC), poly(vinyl alcohol) (PVA) and surfactive dopant sodium dodecylbenzenesulfonate...

The effect of pressure on the metal–insulator transition in manganites with a broad range of bandwidths is investigated. A critical pressure is found at which the metal–insulator transition temperature, TMI , reaches a maximum value in every sample studied. The origin of this universal pressure and the relation between the pressure effect and the bandwidth on the metal–insulator transition are ...

Calixarenes are a readily available and important class of macrocycles in supramolecularchemistry. Calixarenes have generated considerable interest due to their basket shaped structureand as useful building blocks to synthesize selective receptors for the guest species, notably alkali,alkaline earth, lanthanide and transition metal cations. In this work studied on the complexingproperties of a ...

The metal-insulator transition of the Magnéli phase Ti 4 O 7 is studied by means of augmented spherical wave (ASW) electronic structure calculations as based on density functional theory and the local density approximation. The results show that the metal-insulator transition arises from a complex interplay of charge order, orbital order, and singlet formation of those Ti 3d states which mediat...