Tungsten is regarded as an important candidate of plasma facing material in international thermonuclear experimental reactor （ITER）, so the determination and modeling of spectra of tungsten plasma, especially the spectra at high temperature were intensely focused on recently. In this work, using the atomic structure code of Cowan, a collisional radiative model （CRM） based on the spin-orbit-split-arrays is developed. Based on this model, the charge state distribution of tungsten ions is determined and the soft X-ray spectra from high charged ions of tungsten at different temperatures are calculated. The results show that both the average ionization charge and line positions are well agreed with others calculations and measurements with discrepancies of less than 0.63% and 1.26%, respectively. The spectra at higher temperatures are also reported and the relationship between ion abundance and temperature is predicted in this work.
We investigate the adsorptions of Ar on Al （111） and Ir （111） surfaces at the four high symmetry sites, i.e., top, bridge, fcc- and hcp-hollow sites at the coverage of 0.25 monolayer （ML） using the density functional theory within the generalized gradient approximation of Perdew, Burke and Ernzerhof functions. The geometric structures, the binding energies, the electronic properties of argon atoms adsorbed on Al （111） and Ir （111） surfaces, the difference in electron density between on the Al （111） surface and on the Ir （111） surface and the total density of states are calculated. Our studies indicate that the most stable adsorption site of Ar on the Al （111） surface is found to be the fcc-hollow site for the （2 x 2） structure. The corresponding binding energy of an argon atom at this site is 0.538 eV/Ar atom at a coverage of 0.25 ML. For the Ar adsorption on Ir （111） surface at the same coverage, the most favourable site is the hcp-hollow site, with a corresponding binding energy of 0.493 eV. The total density of states （TDOS） is analysed for Ar adsorption on Al （111） surface and it is concluded that the adsorption behaviour is dominated by the interaction between 3s, 3p orbits of Ar atom and the 3p orbit of the base Al metal and the formation of sp hybrid orbital. For Ar adsorption on Ir （111） surface, the conclusion is that the main interaction in the process of Ar adsorption on Ir （111） surface comes from the 3s and 3p orbits of argon atom and 5d orbit of Ir atom.
A novel type of Ti decorating benzene grafted tetrahydrido-silsequioxane struc-tures was designed and investigated using density functional theory（DFT）.The hydrogen adsorption properties of this new material were investigated at the same level of theory.The results reveal that up to four hydrogen molecules（with the restrict of 18 electrons rule） can be adsorbed on each Ti atom of（TiC6H5）m-H4-mSi4O6（m = 1-4） molecular systems with the average binding energies of 0.691,0.692,0.693 and 0.695 eV for m = 1-4,respectively.The variations of HOMO- LUMO energy gaps verify that the host structures with four H2 molecules adsorbed own the best kinetics stability.The interaction mechanism of H2 molecules with the host materials mainly attributes to the well-known ＂kubas interactions＂.All the results indicate that the complex structures designed here may be used as hydrogen storage materials at ambient conditions.
In the present paper we give a detailed report on the results of our first-principles investigations of Ar adsorptions at the four high symmetry sites on M （111） （M =Pd, Pt, Cu, and Rh） surfaces. Our studies indicate that the most stable adsorption sites of Ar on Pd （111） and Pt （111） surfaces are found to be the fcc-hollow sites. However, for Ar adsorptions on Cu （111） and Rh （111） surfaces, the most favorable site is the on-top site. The density of states （DOS） is analyzed for Ar adsorption on M （111） surfaces, and it is concluded that the adsorption behavior is dominated by the interaction between 3s, 3p orbits of Ar atoms and the d orbit of the base metal atoms.
