In the trichalcogenide family of compounds Zr& " Hf " S3 there is a frequency range where the optic modes are expected to be describable by a simple one-dimensional model. It is shown that the disorder-induced linewidth in the relevant frequency range could be consistent with theoretical calculations for a simple diatomic chain model. The vibrations involved are along the chain direction and ar...

Recently, we showed that titanocene silyls are much more stable with Ti in the oxidation state +3. The current study demonstrates that analogous Zr and Hf compounds can also be obtained by reaction of a suitable metalate precursor with an oligosilanyl dianion. As the obtained complexes formally possess a d(1) electron configuration, they were investigated using EPR spectroscopy. The correspondi...

Jin Zhang,1,* Artem R. Oganov,1,2,3,4,† Xinfeng Li,5 and Haiyang Niu1 1Department of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, State University of New York, Stony Brook, New York 11794-2100, USA 2Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 5 Nobel Street, Moscow 143026, Russia 3International Center for Materials ...

The atomic orbital basis set limit is approached in periodic correlated calculations for solid LiH. The valence correlation energy is evaluated at the level of the local periodic second order Møller-Plesset perturbation theory (MP2), using basis sets of progressively increasing size, and also employing "bond"-centered basis functions in addition to the standard atom-centered ones. Extended basi...