Structural and Electronic Properties of a W3O9 Cluster Supported on the TiO2(110) Surface
Structural and Electronic Properties of a W3O9 Cluster Supported on the TiO2(110) Surface
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DOI：
10.1021/jp906194t
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发表时间：
2009-09
影响因子：
3.7
通讯作者：
Jia Zhu;H. Jin;Wen-Jie Chen;Yi Li;Yongfan Zhang;Lixin Ning;Xin Huang;K. Ding;Wenkai Chen
中科院分区：
文献类型：
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作者：
Jia Zhu;H. Jin;Wen-Jie Chen;Yi Li;Yongfan Zhang;Lixin Ning;Xin Huang;K. Ding;Wenkai Chen
采用第一性原理密度泛函理论研究了TiO2（110）表面化学计量比的三氧化钨团簇（W3O9）.主要来自分子动力学模拟的各种可能的配置已被考虑。在热力学稳定性和STM图像比较的基础上，初步确定了两种具有手性关系的W3O9团簇等能结构为实验条件下最可能的构型，其中在界面处形成了5个新键，包括3个Ti−O键和2个W−O键.由于三个W O基团的损失，W3O9簇的低化学反应性可以预期。沉积W_3O_9后，TiO_2（110）表面仍保持半导体特性，团簇与衬底之间的电荷转移较小。表面偶极矩的变化对六元环结构的取向很敏感。
The stoichiometric tritungsten oxide cluster (W3O9) deposited on the TiO2(110) surface has been investigated using first-principles density functional theory calculations. Various possible configurations mainly derived from molecular dynamics simulations have been considered. On the basis of the comparisons of thermodynamic stability and STM images, two isoenergetic structures with chirality relationship between the geometries of W3O9 clusters can be tentatively assigned to be the most likely configurations under the experimental conditions, in which five new bonds including three Ti−O and two W−O bonds are formed at the interface. Due to the loss of three W═O groups, the low chemical reactivity of the W3O9 cluster can be expected. After deposition of W3O9, the TiO2(110) surface still retains the semiconducting character and the charge transfer occurring between the cluster and the substrate is small. The variation of surface dipole moment is sensitive to the orientation of the six-membered ring structure...