Using the LCAO slab procedure we have calculated the electronic structure of a cleaved NaCl crystal, taking into account the possible defects appearing during the cleavage. As the most probable ones we have assumed non-stoichiometric patches with an excess of sodium or chlorine ions on the surface...
Theoretical or Mathematical/ ab initio calculations aluminium band structure boron bromine chlorine deep levels fluorine hydrogen interstitials iodine lithium potassium rubidium semiconductor doping silicon compounds sodium total energy wide band gap semiconductors/ electronic structures group I elements group VII...
关键词: atomic and molecular physics chlorine ions lyman lines fluorine ions krypton ions muonic atoms neon sodium ions electronic structure isoelectronic atoms DOI: 10.1103/PhysRevA.37.3795 被引量: 27 年份: 1988 收藏 引用 批量引用 报错 分享 ...
The electronic structure of hexacyanide complexes of 3d metals in the oxidation states II, III, IV has been investigated using the Xα discrete variational method. The complete sets of theoretical X-ray and X-ray photoelectron spectra have been constructed and compared with experiment. The Kβ ...
Ab initio SCF and CI calculations using a double-zeta plus polarization basis set have been performed on the chlorine difluoride cation (CIF 2 +) and the anion (CIF 2 ) to determine their ground-state electronic structure. The CIF 2 + ion is predicted to have a strongly bent (C 2v) ...
All of the electrons in the noble gas neon (atomic number 10) are paired, and all of the orbitals in the n = 1 and the n = 2 shells are filled. The electron configurations and orbital diagrams of these four elements are: The alkali metal sodium (atomic number 11) has...
也称为ⅧA族 Although the consanguineous element electronic layer gradually increases from top to bottom, but the valence electron distribution is completely same.For example, the sodium atom valence electron distribution is 3s1, the sodium element isⅠA; The chlorine element valence electron ...
In 2012, we reported a molecular terminal uranium(V) nitride20–23, via oxidation of [UIII(TrenTIPS)] (2) by sodium azide to give the dinuclear contact ion pair (DCIP) complex [{UV(TrenTIPS)(m-N)(m-Na)}2] (3Na). Treatment of 3Na with 12-crown-4 ether (12C4) afforded the...
adsorption configurations, the STM image was acquired with different scanning conditions: the upper part was acquired at –2.1 V and 2 pA to highlight the molecular skeleton structure, while the lower part was acquired at 0.1 V and 500 pA to resolve the chlorine ions of the NaCl ...
A layered structure for an organic electronic device comprising: •(i) a substrate; •(ii) an electrode deposited on said substrate; and •(iii) a hole injection layer (HIL) deposited