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Cluster-Assembled Materials Based on Na6Pb



J Zhao, Rui-Hua Xie


In experimental mass spectra of lead-sodium mixed clusters, an exceptionally abundant and stable Na6Pb cluster has been discovered. [C. H. Yeretzian et al., Chem Phys. Lett 237, 334 (1995)]. By using first-principles calculations, several cluster assemblies based on the Na6Pb building block are investigated. In the cluster-assembled materials, Na6Pb clusters act as closed-shell inert superatoms, and the inter-cluster interaction is relatively weak (for example, the inter-cluster binding energy is about 0.21 eV per cluster for a (Na6PB)2 dimmer]. In the cluster assemblies, the gap between highest occupied and lowest unoccupied molecular orbitals (difference of} 0.77 eV) of the individual Na6Pb cluster remains open, i.e., 0.49 eV in a (Na6Pb)2 dimmer, 0.4 eV in a one-dimensional crystal, and 0.3 eV in a three-dimensional fcc crystal. The insertion of Na6Pb clusters into a carbon nanotube has also been explored.
Physical Review B (Condensed Matter and Materials Physics)


Ab initio, carbon nanotube, cluster, crystal, DFT, dimer, Na<sub>6</sub>Pb, superatom


Zhao, J. and Xie, R. (2003), Cluster-Assembled Materials Based on Na<sub>6</sub>Pb, Physical Review B (Condensed Matter and Materials Physics) (Accessed April 18, 2024)
Created September 30, 2003, Updated October 12, 2021