期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 5, 期 1, 页码 158-164出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b207155j
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High-spin sodium clusters (Na-n+1(n); n = 2-12) are studied using a combined density functional (B3P86/cc-pVDZ) and UCCSD(T)/cc-pVDZ approach. In agreement with previous findings for high-spin lithium clusters, here too the minimum energy clusters are compact species with a high coordination number for each atom in the cluster. Generally, though, high-spin bonding in sodium clusters is much weaker than in the corresponding high-spin lithium clusters. Furthermore, the electronic configuration and the ordering of the molecular orbitals of high-spin sodium clusters differ from those in the high-spin lithium clusters. The electronic states of high-spin sodium clusters have much less p-character than corresponding high-spin lithium clusters. Molecular orbital and valence bond considerations show that the reduced p-participation in bonding is the root cause of the weak ferromagnetic bonding in sodium vs. lithium clusters.
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