Structure Selection Based on High Vertical Electron Affinity for TiO2 Clusters
Structure Selection Based on High Vertical Electron Affinity for TiO2 Clusters
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DOI：
10.1103/physrevlett.108.106801
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发表时间：
2012-03-05
影响因子：
8.6
通讯作者：
Chelikowsky, James R.
中科院分区：
文献类型：
--
作者：
Marom, Noa;Kim, Minjung;Chelikowsky, James R.
在密度泛函理论的基础上，结合多体微扰理论，用盆地跳跃方法研究了(TiO2)(2-10)团簇的结构和电子性质。我们发现，在对阴离子进行的光电子能谱实验中，选择性地观察到具有高电子亲和力的异构体，而不是能量最低的异构体。这些异构体具有高活性的Ti3+中心。高活性团簇的选择性可能在催化中得到应用。
We study the structure and electronic properties of (TiO2)(2-10) clusters by using basin hopping based on density functional theory, combined with many-body perturbation theory. We show that in photoemission experiments performed on anions isomers with high electron affinity are selectively observed rather than those with the lowest energy. These isomers possess a highly reactive Ti3+ site. The selectivity for highly reactive clusters may be exploited for applications in catalysis.