中等尺寸Sin-（n=14-20）团簇的光电子能谱学和DFT计算研究
Medium-sized Sin- (n=14-20) clusters: a combined study of photoelectron spectroscopy and DFT calculations
摘要：
采用光电子能谱学和密度泛函理论（DFT）计算方法研究了尺寸选择性的阴离子硅团簇Sin-（n=14-20）.低能量结构的簇的全局搜索，通过使用基于DFT计算的遗传算法。用十个DFT泛函模拟了电子态密度和偏微分方程，并与实验结果进行了比较。我们系统地评价了用于计算硅团簇能量的DFT泛函。CCSD（T）单点能量的基础上MP2优化的几何形状为选定的异构体的Sin-也被用作基准的能量序列。结果表明，采用aug-cc-pVDZ基组的HSE 06泛函具有最好的性能.我们的全球最小搜索证实，大部分的最低能量结构的Sin-（n=14-20）集团可以来自组装三帽三角棱镜（TTP）以各种方式。对于大多数尺寸，确认了先前的结构，而对于Si 20-，发现了新的结构。
英文摘要：
Size-selected anionic silicon clusters, Sin- (n=14-20), have been investigated by photoelectron spectroscopy and density functional theory (DFT) calculations. Low-energy structures of the clusters are globally searched for by using a genetic algorithm based on DFT calculations. The electronic density of states and VDEs have been simulated by using ten DFT functionals and compared to the experimental results. We systematically evaluated the DFT functionals for the calculation of the energetics of silicon clusters. CCSD(T) single-point energies based on MP2 optimized geometries for selected isomers of Sin- are also used as benchmark for the energy sequence. The HSE06 functional with aug-cc-pVDZ basis set is found to show the best performance. Our global minimum search corroborates that most of the lowest-energy structures of Sin- (n=14-20) clusters can be derived from assembling tricapped trigonal prisms (TTP) in various ways. For most sizes previous structures are confirmed, whereas for Si20- a new structure has been found.
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