Stability of “no-pair ferromagnetic” lithium clusters

Luis Rincon, F. Javier Torres, Cesar H. Zambrano, Marcos Becerra, Jose Luis Burgos, Rafael Almeida, Shubin Liu

Research output: Contribution to journalArticlepeer-review

Abstract

High-spin lithium clusters, n+1Lin (n = 2−21), have been systematically studied by using density functional theory. Although these high-spin clusters have no bonding electron pairs, they are stable with respect to isolated atoms. A set of 42 density functional theory functionals were benchmarked against CCSD(T)/cc-pVQZ results for clusters from the dimer to the hexamer. For these clusters, the strong non-additivity on the binding energy is analyzed employing a many-body energy decomposition scheme, concluding that most of the binding energy is due to a balance between the three- and four-body contributions. After a quality parameter had been defined, the LC-BP86 functional was identified as the most promising one for the description of high-spin lithium clusters. We employ the dependence of the second energy difference on cluster size to predict the formation of a higher-stability cluster.

Original languageEnglish (US)
Pages (from-to)9721-9728
Number of pages8
JournalJournal of Physical Chemistry A
Volume123
Issue number45
DOIs
StatePublished - Nov 14 2019
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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