中文摘要：

采用基于第一性原理的分子动力学和量子力学相结合的方法,对非化学计量比富氧型钨氧化物团簇W3O10在TiO2（110）表面负载的构型和电子结构进行了系统研究.研究结果表明,热力学最稳定的负载构型为W3O10团簇通过端氧原子和W原子形成四根Ti—O键和两根W—O键吸附在TiO2（110）表面.负载W3O10团簇后,有较多电子从TiO2表面转移到团簇上,TiO2表面不再保持半导体性质,相应地,表面功函上升.比较负载前后团簇的稳定性可知,可以通过沉积在合适的固体表面来稳定气相中的不稳定构型.

英文摘要：

The nonstoichiometric tritungsten oxide cluster（W3O10） deposited on the TiO2（110） surface has been investigated using first-principles density functional theory calculations.Various possible configura-tions are considered which are mainly derived from molecular dynamics simulations and ab initio thermo-dynamic analysis.The result shows that,the most stable configuration is derived from the W3O10 cluster that is unstable in gas phase.There are six new bonds including four Ti—O and two W—O bonds are formed at the interface.After deposition of W3O10,the TiO2（110） surface is no longer show the semiconducting char-acter and the obvious charge transfer occurring between the substrate and cluster,resulting in a moderate in-crease of work function.Our works indicate that it may be a possible way to stabilize the unstable cluster in gas phase by depositing on the solid surface.