The feasibility of using transition metal fragments to stabilize B2H4 in planar configuration by donating 2 electrons to the boron moiety is investigated. Building upon the existing theoretical and experimental data and aided by the isolobal analogy, the model transition metal complexes Cr(CO)4B2H4 (6), Mn(CO)CpB2H4 (7), Fe(CO)3B2H4 (8) and CoCpB2H4 (9) are chosen to illustrate this unique bond...

Using first-principles DFT calculations, the pathway and the energy barrier of phase transition between 2H and 1T' have been investigated for MoTe2 and WTe2 monolayers. The Phase transition is controlled by the simultaneous movement of metal atoms and Te atoms in their plane without the intermediate phase 1T. The energy barrier (less than 0.9 eV per formula cell) is not so high that the phase t...

The spin multiplicities and coordination structures of inverse sandwich-type complexes (ISTCs) of ethylene and dinitrogen molecules with 3d transition metal elements (Sc to Ni), (μ-C2H4)[M(AIP)]2 and (μ-N2)[M(AIP)]2 (AIPH = (Z)-1-amino-3-iminoprop-1-ene; M = Sc to Ni) were investigated by the CASPT2 method. In both ethylene and dinitrogen ISTCs of the early 3d transition metals (Sc to Cr), sand...

The absence of a direct-to-indirect band gap transition in ReS2 when going from the monolayer to bulk makes it special among the other semiconducting transition metal dichalcogenides. The functionalization of this promising layered material emerges as a necessity for the next generation technological applications. Here, the structural, electronic, and magnetic properties of substitutionally dop...

The electronic structure and magnetic properties in a series of transition-metal-doped Au clusters, MAu6- (M = Ti, V, Cr), are investigated experimentally using photoelectron spectroscopy (PES) and density functional calculations. PES features due to the impurity atoms and the host are clearly observed. It is found that all the MAu6- and MAu6 clusters possess a planar structure, in which the tr...

In this letter we study the valley degeneracy splitting of the transition-metal dichalcogenide monolayer by first-principles calculations. The local magnetic moments are introduced into the system when the transition-metal atoms are adsorbed on the monolayer surface. The Zeeman effect arising from the local magnetic moment at transition-metal atom sites lifts the valley degeneracy. Anomalous ch...

It is shown that differences observed between the ionization potentials of the molecular-doped metallic clusters and those corresponding to the bare metallic ones can be explained by a two-step approach of the classical Liquid Drop Model. This approach takes into account the distinct physical properties of the interface between the molecular core and the metallic shell. Also, it is shown that t...

ADVERTISEMENT RETURN TO ISSUEPREVAddition/CorrectionNEXTORIGINAL ARTICLEThis notice is a correctionCorrection to “High Loading of Transition Metal Single Atoms on Chalcogenide Catalysts”Jianwei ZhengJianwei ZhengMore by Jianwei Zheng, Konstantin LebedevKonstantin LebedevMore Lebedev, Simson WuSimson WuMore Wu, Chen HuangChen HuangMore Huang, Tuğçe AyvalıTuğçe AyvalıMore Ayvalı, Tai-Sing WuTai-S...