Electronic Structures
Optical properties and electronic structures of the intermetallic compounds AuGa2 and PtGa2
... The electronic structures of AuGa2 and PtGa2 have been studied with use of spectroscopic ellipsometry and the dielectric functions have been determined in the ...
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Stability and Electronic Structures of Pt Rh Icosahedral Nanoparticles
... and electronic structures of Pt-Rh icosahedral nanoparticles based on first-principles ...d-state electronic contribution for Pt atom exhibits almost negative dependence in terms of Pt coordination ...
5
First Principles Based Multiparadigm Modeling of Electronic Structures and Dynamics
... the electronic dynamics (propagation) is significantly involved and should be taken into ...of electronic structures and dynamics complete this thesis, and the variation in levels of theory involved, ...
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Effects of Atomic N Adsorption on Electronic Structures of MgO (001) Surface
... and electronic structures of MgO(001) surface are investigated by performing the plane-wave pseudopotential calculations within the density functional ...band structures, projected densities of ...
5
Local Electronic Structures and Chemical Bonds in Zr Based Metallic Glasses
... Local electronic structures of Zr-based metallic glasses have been calculated using the discrete variational X cluster molecular orbital ...local electronic structures agree well with ...
5
R phase and Electronic Structures of TiNi and TiNi8/9Fe1/9
... respectively, in this paper. In the P3 structure, titanium (Ti) and nickel (Ni) are situated at five atomic sites: 1a, 1b, 1c and two kinds of 3d. Hence, there are five kinds of Ti and Ni in the unit cell. Here, these ...
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Atomic and Electronic Structures of Ni/YSZ(111) Interface
... understand the detailed atomic structure, HRTEM image simulations were performed. However, simulated images based on both O-terminated and Zr-terminated interface models were quite similar to the experimental image, and ...
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Atomic and Electronic Structures of Hydrated Polymolybdates by First Principles Calculations
... orbital. This means that the Ni ion is in d 7 configuration as in Ni(III), not in d 8 configuration as in Ni(II). The electronic structure is schematically drawn in Fig. 3. The distortion can therefore be clearly ...
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Electronic Structures and Band Gap of Doped Silicon Nanowires (SiNWs)
... These Silicon nanowires have better electronic properties which can be controlled in a predictable manner and are compatible with the CMOS processes. It has been already done the growth of Silicon nanowires ...
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Electronic Structures and Band Gap of Doped Germanium Nanowires (GeNWs)
... The electronic properties that are the band structure, the band gap, and the electron effective masses of GeNWs are studied in this paper. The GeNWs are applied in growth <100> and <110> directions. It ...
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Electronic Structures and Magnetic Properties of Co Adsorbed Monolayer WS2
... the stability of the ferromagnetic (FM) and antiferromagnetic (AFM) states under the different monolayer coverage (ML). The calculation results of formation energy show that the ferromagnetic (FM) configurations are more ...
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Electronic structures of silver oxides
... band structures calculated with the GGA and HSE06 functionals are given in ...band structures are similar in structure, the location of the VBM is ...
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Electronic structures and optical properties for Ag N codoped ZnO nanotubes
... As shown in Figure 2, the further calculation of band structure for bulk wurtzite ZnO shows a direct bandgap of 0.81 eV, which is in good agreement with the previous calculation [18], but is smaller than the experimental ...
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Geometric and electronic structures of monolayer hexagonal boron nitride with multi-vacancy
... Boron nitride (BN) is a material with a superior thermal stability [1–3] and exists in various crystal structures such as sphalerite, wurtzite, and hexagonal structures. Among them, hexagonal BN (h-BN) is a ...
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Electronic Structures and Reactivity Patterns of Dipalladium(11,11) and Diplatinum(11,11) Complexes
... Luminescence was not detected from any of the compounds 1–6 at room temperature; however, all were found to luminesce upon cooling to cryogenic temperatures. Excitation (355 nm) of samples in 2-methyltetrahydrofuran (2- ...
242
Exceptional surface and bulk electronic structures in a topological insulator, Bi2Se3
... bulk electronic structure in the experimental spectra could be the surface sensitivity of the angle resolved photoemission (ARPES) techniques 13–16 employed to probe the electronic structure that ...
8
Electronic structures of defects and magnetic impurities in MoS2 monolayers
... by replacing (removing) a single host atom in the system. The resulting doping or defect concentration is 4% (2%) as Mo (S) atom is replaced or removed. A high cut-off energy of 816 eV for wave functions and a dense 5 × ...
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Electronic Structures of Ligand Bridged Ruthenium and Cobalt Binuclear Complexes
... The blue shift of the e - e7T* transition, upon going from the 2+ nitrogen monomer to RuNH 3 5 CO where the corresponding 1 excitation> 50 , 000 cm- , 39 is an indication of greater 1[r] ...
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Electronic structures of cyclometalated palladium complexes in the higher oxidation states
... provides a useful benchmark for future studies of similar palladacycles with di ff erent ligands, while highlighting additional challenges involve further refinement of these experiments to a ff ord more accurate ...
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Electronic Structure of a Hydrogenic Acceptor Impurity in Semiconductor Nano structures
... the electronic structures and binding energy levels of a hydrogenic acceptor impu- rity in 2, 1, and 0-dimensional semiconductor nano- structures in the framework of effective-mass envelope- function ...
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