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with Cl2 on the surface of TiO2(100) was calculated by using the CASTEP module of Material Studio software package [18-22]. In the first-principles calculations, the plane wave ultrasoft pseudopotential......
of Vienna ab initio Simulation Package [44] with the projector- augmented wave (PAW) method under the framework of density functional theory [45, 46]. The generalized gradient approximation (GGA) is used to express the exchange and correlation function [47], and the plane-wave basis is chosen with a cutoff energy of 400 eV. Moreover, the temperature-smearing method [48] is selected......
is the wavelength of the incident wave. Using the crystallographic planes and the Bragg’s law, the lattice parameter (a), for the crystal can be calculated using the following relationship: ......
. All the DFT calculations were conducted using Vienna ab-initio simulation package (VASP) [37] with the plane-wave basis sets and periodic boundary conditions. The electron-core interaction was described by the Blochl projector augmented wave method (PAW) within the frozen-core approximation [38]. The Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation was employed for exchange......
Letters, 2007, 87(5): 349-359. [28] MORSE P M. Diatomic molecules according to the wave mechanics Ⅱ: Vibrational levels[J]. Physical Review, 1929, 34(1): 57. [29] ZHAO Y, ZHANG Y, LIU R P. MD simulation......
) [20]. The projector augmented wave potentials [21] were adopted to determine the interaction between ion cores and valence electrons, and the electronic exchange-correlation was described..., FURTHMüLLER J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J]. Computational Materials Science, 1996, 6: 15-50. [21] KRESSE G......
effects of the adaptive segmentation threshold are shown in Figure 7, Figures 7(a) and (d) are from the Change detection dataset. In Figures 7(b) and (e), since the background is the dynamic wave......
ground motion[J]. Bulletin of the Seismological Society of America, 1975, 65(3): 581-626. [18] KUHLEEYER R L, LYSMER J. Finite element method accuracy for wave propagation problems[J]. Journal of the Soil......
microscope (SEM, JSM-7600F, JEOL, Japan) were used for microstructural characterization. Electron probe micro analyzer (EPMA-8050g, Shimadzu, Japan) equipped with wave dispersive spectroscopy was used......
/10.1007/s11661-012-1444-6. [20] ZHOU J, TSAI H L. Developments in pulsed and continuous wave laser welding technologies [M]// Handbook of Laser Welding Technologies. Amsterdam: Elsevier, 2013: 103-148. DOI: https://doi.org......
