Abstract
Small lithium clusters are computed by high-level quantum chemistry. The resulting geometry, cohesive energy (CE), ionization energy (IE), and electron affinity (EA) are termed the LiTC set (Lin, n = 1–30). Assessment with LiTC shows B2PLYP-D3BJ and PBE-D3BJ to be reliable for geometry optimization, while a calibrated B2PLYP-D3BJ is suitable for CE, IE, and EA. While the trends for IE and EA are disorderly, the one for CE is quite smooth, and fits well to CE(n) = 158 (1 − n–0.47) (kJ/mol). It suggests a cluster of ∼10000 atoms (radius ∼ 20 nm) would yield an essentially converged CE.
Published Version
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