Cluster-Assembled Materials Based on Na6Pb

Published

October 1, 2003

Author(s)

J Zhao, Rui-Hua Xie

Abstract

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.

Citation

Physical Review B (Condensed Matter and Materials Physics)

Volume

68

Pub Type

Journals

Keywords

Ab initio, carbon nanotube, cluster, crystal, DFT, dimer, Na₆Pb, superatom

Citation

Zhao, J. and Xie, R. (2003), Cluster-Assembled Materials Based on Na₆Pb, Physical Review B (Condensed Matter and Materials Physics) (Accessed September 11, 2024)