It has been shown that the spectra of the oxygen atom in the NO ligand make it possible to investigate the manifestations of the /sigma/-donor and /pi/-acceptor properties of the nitroso group, that they are sensitive to the geometric position of the Ru-N-O bond, and that they permit ...
Nevertheless, the complementary Frenkel defect to theF-type center—a single interstitial oxygen—still remains the most hidden primary defect in α-Al2O3and other wide-gap metal oxides. The main efforts to find experimental manifestations of radiation-induced oxygen interstitials have been undertaken ...
Single-atom precious metal catalysts hold the promise of perfect atom utilization, yet control of their activity and stability remains challenging. Here we show that engineering the electronic structure of atomically dispersed Ru1 on metal supports via c
The atomic structure of amorphous Al 2O 3 has been determined using a molecular dynamics simulation. The local electronic structures of the simulated amorp... H Chang,Y Choi,K Kong,... - 《Chemical Physics Letters》 被引量: 12发表: 2004年 Models of stoichiometric and oxygen-deficient surfac...
The atomic and electronic structure of stoichiometric and reduced ZnO wurtzite has been studied using a periodic relativistic all electron hybrid density functional (PBE0) approach and numeric atom-centered orbital basis set with quality equivalent to aug-cc-pVDZ. To assess the importance of relativisti...
The optimized electronic and geometric structure of these oxidizers was obtained. We established correlative dependencies between some parameters of the following reactive fuels (H2, N2H4, N2 H2(cH3)2 CH2, Al H3, B5H9, Be H2): and minimum electronic charge on oxygen atom qomin of oxygen...
The Jekyll-and-Hyde electron transfer chemistry of hydrogen bonds Hydrogen bonds get a bad rap in electronic materials because their weak, transient structure often results in poor performance. Now, this dogma has been turned on its head by intercalating molecules into two-dimensional superlattices to...
When one of the 16 Sn atoms in the SnO2 supercell is replaced by one Sb atom, the Fermi level moves into the conduction band and the compound displays metallic characteristics in electronic band structure. For the case of an Sb impurity coexisting with oxygen vacancies, the Fermi level is ...
Host-isotope fine structure of local and gap modes of substitutional impurities in zinc-blende and wurtzite II-VI semiconductors The frequency of a local vibrational mode (LVM) of a light impurity substituting for either the group II or the group VI host atom in a II-VI semiconductor... MD...
The Mn4CaO5 cluster is organized in a distorted chair form with 3 Mn atoms (labeled Mn1–Mn3) and 1 Ca atom connected by 4 oxygen atoms to form a distorted cubic structure, and the 4th Mn (Mn4) and 5th oxygen (O4) connected outside of the cubane. The high-resolution structure ...