In this paper, is calculated structural optimization and interactions on surface nanotubes (AlN,CNT) and phosgene. Based on the optimized ground state geometries using B3LYP/6-31G* method, the NBO analysis of donor-acceptor (bondanti bond) interactions revealed that the stabilizationenergies associated with the electronic delocalization.

Fast oxide-ion conductivity in Bi 3.9 Sr 0.1 NbO 8? ? Cl is reported for the first time, and this oxide stable under a reducing atmosphere.

The first silver-FOX, silver-ammonia-FOX, and silver-amine-FOX compounds were synthesized by the reactions of silver nitrate with K-FOX or guanidine-FOX in water, aqueous ammonia, and amines, respectively. The crystal structure of silver-ammonia-FOX exhibits unique covalent bonding behavior, which is supported by NBO calculations.

Two isomeric phases of the NbO-type structure have been discovered: PCN-16 (alpha phase) and PCN-16' (beta phase), and gas sorption studies revealed that the alpha phase possesses a larger surface area, leading to higher hydrogen and methane storage capacity as compared with the beta phase.

A copper-based NbO-type metal-organic framework constructed from a tetracarboxylate incorporating phenylethyne as a spacer exhibited an exceptionally high methane working capacity of 184 cm(3) (STP) cm(-3) for methane storage. The value is among the highest reported for MOF materials.

High-entropy effect is a novel design strategy to optimize properties and explore materials. In this work, (La1/5Nd1/5Sm1/5Ho1/5Y1/5)NbO4 (5RNO) high-entropy microwave dielectric ceramics were successfully prepared in the sintering temperature (S.T.) range of 1210–1290 ℃ via solid-phase reaction route, medium-entropy (La1/3<...

Lead-free piezoelectric one-dimensional (1D) nanostructures have exhibited great potential in building biocompatible micro/nano-energy harvesters and self-powered smart sensors. However, their low coefficient still remains as the biggest obstacle for practical applications. In this work, an ultrahigh with calibrated d 33 from 400 pm V -1 to 814 is achieved Li-doped (K,Na)NbO 3 (KNLN) lead-free ...