Ag[B(S ₂ O ₇ ) ₂ ]: The First Transition Metal Borosulfate Featuring Disulfate Groups

Theoretical studies of the first-row transition metal phosphides

First spectroscopic investigation of the 4d transition metal monocarbide MoC

The first optical spectroscopic investigation of MoC has revealed a complicated vibronic spectrum consisting of about 35 bands between 17 700 and 24 000 cm. Analysis has shown the ground state to be the V50 spin–orbit component of a S state that derives from a 10s11s5p2d configuration. The X S01 2 rotational constant for MoC was determined to be B050.553 640 60.000 055 cm, giving r051.687 71960...

First-principles study on transition metal-doped anatase TiO2

The electronic structures, formation energies, and band edge positions of anatase TiO2 doped with transition metals have been analyzed by ab initio band calculations based on the density functional theory with the planewave ultrasoft pseudopotential method. The model structures of transition metal-doped TiO2 were constructed by using the 24-atom 2 × 1 × 1 supercell of anatase TiO2 with one Ti a...

Design of Biosensors Based Transition-Metal Dichalcogenide for DNA-base Detection: A First-Principles Density Functional Theory Study

The main function purpose of nanobiosensors is to sense a biologically specific material and the kind of sensing platform and doping engineering has been an emerging topic and plays an important role in monolayer molybdenum disulfide (mMoS2). In this paper, we theoretically reveal the electronic structures of mMoS2 doped by 3d transition metals. Furthermore, adsorption of nucleic acid [Adenine ...

From VO 2 to V 2 O 3 : The Metal - Insulator Transition of the Magnéli Phase