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The structures and electronic properties of Lan and LanO (n = 2–12) clusters by Z. Yang; Y.X. Wang; A.M. Guo; H.J. Zhu; S.J. Xiong is a Physics and Astronomy article available to read on EtoBox.

What is The structures and electronic properties of Lan and LanO (n = 2–12) clusters about?

The density functional theory (DFT) has been used to determine the binding energies, ground state structures, electronic properties, and magnetic properties of La n and La n O (n = 2-12) clusters. For La n , the lowest-energy structures of La 4 , La 8 , and La 9 clusters are the new ones that have not been proposed in previous literature. These structures are more stable and are confirmed by CCSD(T) method. For La n O, we find that the O atom prefers to stay at the outside of the cluster, and the coordination number gradually increases with cluster size. Furthermore, the results for average magnetic moments of La n clusters are in good agreement with experiment, implying that present treatments are reasonable and reliable. In addition, our results show that the ionic and covalent bonding characteristics are important in small La clusters.

Who reads The structures and electronic properties of Lan and LanO (n = 2–12) clusters?

Author

Z. Yang; Y.X. Wang; A.M. Guo; H.J. Zhu; S.J. Xiong

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0301-0104)

Published

2009

Language

EN

Field

Physics and Astronomy (Physical Sciences)