氧化镁负载金团簇和纳米催化剂的光吸收：载体、团簇和吸附剂的影响
Optical absorption by magnesia-supported gold clusters and nanocatalysts: effects from the support, cluster and adsorbants
摘要：
用含时密度泛函理论计算了束缚在MgO（100）面的表面色心$F_s$上的氧化镁负载金团簇Au $_N$ /MgO（N= 1，2，4，8）的偏振分辨光谱.对于n= 1，2的光学线由涉及金和$F_s$状态之间的强杂化的跃迁主导，而对于n= 4，8的簇内跃迁主导。理论光谱对团簇结构和吸附剂（Au $_8$ /MgO上的CO和O $_2$分子）敏感，这表明偏振分辨光谱是研究化学活性的支撑团簇的结构和功能的有力工具。
英文摘要：
Polarization-resolved optical spectra of magnesia-supported gold clusters Au$_N$/MgO (N=1,2,4,8), bound at a surface color center $F_s$ of the MgO(100) face, are calculated from the time-dependent density functional theory. The optical lines for n=1,2 are dominated by transitions that involve strong hybridization between gold and $F_s$ states whereas for n=4,8 intracluster transitions dominate. The theoretical optical spectra are sensitive to cluster structure and adsorbants (here CO and O$_2$ molecules on Au$_8$/MgO) which suggests polarization-resolved optical spectroscopy as a powerful tool to investigate structures and functions of chemically active, supported clusters.
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