外文文献中的几句话，不懂是什么意思，特来求助？ DFT calculations have been performed [16] on different models (Fig. 1), including Au(111), Pd(111), Aurod (1D infinite structure), and a Au19 cluster (ca. 1 nm diameter). The Au19 cluster shows the facets of nanosized particles in the catalysts, together with extremely low-coordinated atoms at the edges and corners, which have been reported to be the most active sites for CO oxidation [17]. The Au19 clusters have been calculated in a box of 17 × 15 × 12 Å with a single k-point, for the surfaces and the rod, k-point meshes of 5 × 5 × 1 and 3 × 3 × 1 were considered [18]. The energy profiles for the hydrogenation process have been studied within the PW91 functional [19]; the inner electrons are represented by PAW pseudopotentials [20], whereas the monoelectronic valence states have been expanded with plane waves with kinetic energies below 315 eV. The reaction paths have been sampled with the CI-NEB [21]. 就加下划线的这几句，看好久，不理解，求大神解释， 论文题目是：Origin of the superior hydrogenation selectivity of gold nanoparticles in alkyne + alkene mixtures: Triple- versus double-bond activation 查看更多5个回答 . 4人已关注
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