The electronic structure of an oxygen defect in the NiO(100) surface is obtained from embedded Ni 5O 5 and Ni 5O 4 cluster models. No evidence of either Ni(3 +), or metallic Ni 0 atoms associated with the defect is found. The peak at the higher binding energy (ldquoNi 3+ rdquo)...
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 ...
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...
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 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...
Oxygen-stoichiometry dependence of the electronic structure of YBa/sub 2/Cu/sub 3/O/sub 7/. sqrt. /sub delta/ with delta(0 YBa/sub 2/Cu/sub 3/O/sub 7/..sqrt../sub delta/ is obtained over a wide range of stoichiometry (00.5) to the superconducting metallic state (deltaapprox. =0...
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 titanium atom is substituted by one carbon atom, a charge excess among the guest and the surrounding oxygen atoms is generated, which is approximately 1.5 times that of the pristine case, and this structure has been shown to be the most stable among the studied systems. In addition...
Inspired by the observed coherent interface between hexagonal α-Fe2O3 and tetragonal fluorine-doped SnO2, an oxygen sublattice-matching paradigm is proposed to grow textured films on lattice-mismatched substrates. Through assessing the similarity of Voronoi cells for sublattices, this approach offers ...