Effects of spin multiplicity on atomic structure of titanium trimer自旋多重度对钛三聚体原子结构的影响钛三聚体自旋多重度原子结构Atomic structures of titanium trimer have been obtained at different spin multiplicities by means of density functional theory (DFT) method. Also,vibrational frequencies of ...
Theoretical study of atomic structure and electronic structure of nanosized rutile TiO_2 (110) surface; 金红石型纳米TiO_2(110)表面原子结构和电子结构的理论研究2. Effects of spin multiplicity on atomic structure of titanium trimer; 自旋多重度对钛三聚体原子结构的影响3...
This thesis focuses on the atomic structure of Platinum-based nanoclusters, and covers two main areas: Binary platinum-titanium clusters, and pure platinum clusters. Both were produced with a magnetron sputtering, gas-aggregation cluster beam source, and imaged with a Scanning Transmission Electron Mic...
1、atomic structureparts of an atomnucleuselectron cloudselectron shellsprotonsneutronselectronsprotonslocated in the nucleuspositive charge +mass: 1 amunucleus+mass = 3 amuthe number of protons is always the same as the atomic number3lilithiumprotonshow many protons does an atom of carbon have?6c...
Configuration interaction calculation has been performed for excitation energies, oscillator strengths, and transition probabilities of 114 fine-structure levels of sulphur-like titanium. The relativistic effects are included in Breit–Pauli approximation by adding mass-correction, Darwin, and spin–orbit ...
Therefore, a binary phase structure TiO2/Ti, such as the commonly observed oxide scale that protects titanium alloy against corrosion, is thermodynamically unstable. Likewise, various DFT functionals all showed that several TiO2–x compounds have lower energies than the weighted average energy of Ti ...
Novel Nanorod Precipitate Formation in Neodymium and Titanium Codoped Bismuth Ferrite The discovery of unusual nanorod precipitates in bismuth ferrite doped with Nd and Ti is reported. The atomic structure and chemistry of the nanorods are d... Ian,MacLaren,Li,... - 《Advanced Functional Materials...
Here, using scanning transmission electron microscopy, we determined the atomic structure of freestanding monolayer Ti3C2Tx flakes prepared via the minimally intensive layer delamination method and characterized different point defects that are prevalent in the monolayer flakes. We determine that the Ti ...
The study in simulated body fluid solutions showed that polycrystallin TiO coatings with anatase structure are prone to accelerated osseointegration and, consequently, promising for the development of new biomedical products. 展开 关键词: Experimental/ atomic layer deposition coatings thin films titanium ...
This cube has a size which is feasible for performing DFT computations; it is generally chosen larger than twice the cut-off of the potential. After extracting the cube, the atoms within the cut-off radius of the atom with high uncertainty are kept fixed. The remaining structure is melted ...