Structural transition of large Lead monoxide (cas 1317-36-8) clusters
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Add time:08/15/2019 Source:sciencedirect.com
Equilibrium geometries, energetics and stabilities of Lead monoxide (cas 1317-36-8) clusters (PbO)n (n = 5–15) have been investigated using the density functional theory with the hybrid B3LYP functional. The ground state of (PbO)n has the heterofullerene structure with n = 6–12. When n ⩾ 13, the most stable isomer has the stuffed cage structure which is more like a tiny nanoparticle. In particular, (PbO)4, (PbO)6, (PbO)9 and (PbO)13 are predicted as “magic” number clusters with remarkable stability. Moreover, it is predicted that the ground state structure of (PbO)13 can be distinguished by the infra-red spectrum.
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