重新审视Pt5V团簇的全局最小结构
Revisiting the Global Minimum Structure of the Pt5V Cluster
AI总结：
本文利用连续生长算法结合DFT计算重新研究Pt5V团簇的全局最小结构，发现两种结构相互竞争，并分析了其结构与电子性质。
摘要：
本文采用连续生长算法（SCG）结合密度泛函理论（DFT）计算，研究了Pt5V团簇的最稳定结构。所得结构通过多种泛函进行评估，包括GGA（PBE）、meta-GGA（TPSS）和杂化泛函（B3PW91、PBE0、PBEh-3c、M06-L），并结合Def2TZVP基组。基于这些泛函的结果表明，两种不同结构在竞争全局最小值。本文讨论了这两种最稳定结构的结构性质和电子性质。
英文摘要：
In this work, the most stable structures of Pt5V clusters are investigated using the successive growth algorithm (SCG) in conjunction with density functional theory (DFT) calculations. The resulting structures are evaluated by various functionals, including GGA (PBE), meta-GGA (TPSS) and hybrid (B3PW91, PBE0, PBEh-3c, M06-L), in conjunction with the Def2TZVP basis set. The results based on these functionals show that two different structures compete for the global minimum. The structural and electronic properties of the two most stable structures are discussed.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
