title: Theoretical insights into [PMo12O40](3-) grafted on single-walled carbon nanotubes.
abstract: Nano-hybrid materials based on a combination of polyoxometalate (POM) clusters and single-walled carbon nanotubes (SWNT) exhibit a great interesting application in molecular cluster batteries. The interactions between POM and SWNT and their detailed electronic properties have been investigated by employing first-principles calculations. Various models were constructed to study the geometries, interactions (binding sites and energies), and charge transfer behavior. Analysis of charge distributions reveals two different charge transfer characteristic depending on the type of POM interaction with SWNT. The simulation provides insight into the optimal structures in lieu of interfacial stability. Finally, the implications of these results for understanding the properties of molecular cluster batteries are discussed.
authors: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P R China.
authors: Shizheng
authors: S
authors: Wen
authors: Wei
authors: W
authors: Guan
authors: Yuhe
authors: Y
authors: Kan
authors: Guochun
authors: G
authors: Yang
authors: Nana
authors: N
authors: Ma
authors: Likai
authors: L
authors: Yan
authors: Zhongmin
authors: Z
authors: Su
authors: Guanhua
authors: G
authors: Chen