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The triple differential cross section of the Ar 2p orbital in a highly asymmetric geometry is calculated by using a modified distorted wave Born approximation method. A short-range polarization potential via density-functional theory is included in our calculations. It is shown that polarization potential is particularly important for calculations of the triple differential cross section. 相似文献
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Adsorptions and diffusions of carbon atoms on the surface and in the subsurface of Co (200): A first-principles density-functional study 下载免费PDF全文
First-principles calculations based on density functional theory are used to investigate the adsorptions and diffusions of carbon atoms on the surface and in the subsurface of Co(200). The preferred site for the carbon atom on the surface is the hollow site, and the preferred site in the subsurface is the octahedral site. There is charge transfer from the surface to the adsorbed carbon atom, and for the most favorable adsorbed structure the charge transfer is largest. Moreover, the energy barriers for the diffusions of carbon atoms on the surface and from the surface into the subsurface and then back to the surface are calculated in detail. The results indicate that the energy barrier for the diffusion of carbon atoms on the surface is comparable to that from the subsurface to the surface. The results imply that both the direct surface nucleation and the surface segregation from Co bulk can be observed in the chemical vapor deposition growth of graphene on Co(200)substrate, which can gain a new insight into the growth mechanism of graphene. 相似文献
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This paper presents a Density Functional or Time Dependent Density Functional (DFT/TDDFT) study of the molecular and electronic structures, optical absorption and emission spectra of three linkage isomers: bis(isothiocyanato-S)(2,2^1-bipyridyl) platinum(II) ([Pt(SCN)2(bpy)]), (isothiocyanato-S)(thiocyanato-N)-(2,2^1-bipy- ridyl) platinum(II) ([Pt(SCN)(NCS)(bpy)]), and bis(thiocyanato-N)(2,2^1)-bipyridyl)platinum(II) ([Pt(NCS)2(bpy)]), in which different coordination ligands based on the N- and S-coordination of the thiocyanato ligands control the luminescent color. The electronic structures were studied using the B3LYP functional. Optimized geometries Were compared to the experimentally observed structures. TDDFT calculation was carded out to investigate the excited singlet and triplet states. Calculations have been performed both in vacuo and in solvents, using a polarized continuum model (PCM) to account for solute-solvent interactions. Inclusion of the solvent led to a significant energy change, and as a consequence, the computed spectrum calculated in the presence of the solvent was in good agree- ment with the experimental determinations. The first two absorptions were found to originate from mixed plati- num-SCN (or NSC) to bipyridyl-n* transitions rather than pure metal-to-ligand-charge-transfer (MLCT) transitions, whereas the higher-energy bands arose from intraligand n→π* transitions. The stretching frequencies of C≡N have been calculated both in the ground and excited states, which are relative to the charge transition during the excitation. In addition, different sizes of basis sets were also discussed in this paper. 相似文献