Lithium clusters Lin (n=1-20) have been investigated with density functional theory (DFT) and coupled—cluster (CC) methods. The global-minimum structures are located via an improved basin---hopping algorithm and the lowest energy Lin isomers are confirmed with DFT geometry optimizations, CCSD(T) energy calculations, and by comparing simulated and experimental polarizabilities. The tetrahedral Li4 structure is found to be the basic building block of lithium clusters Lin (n=6-20). Simulated polarizabilities, including thermal effects at room temperature, are in good agreement with measured isotropic polarizabilities.
Revised: February 18, 2016 |
Published: January 16, 2016
Citation
Hu H., Y. Zhao, J.R. Hammond, E.J. Bylaska, E. Apra, H.J. van Dam, and J. Li, et al. 2016.Theoretical studies of the global minima and polarizabilities of small lithium clusters.Chemical Physics Letters 644.PNNL-SA-107717.doi:10.1016/j.cplett.2015.11.049