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Title: Theoretical studies of the global minima and polarizabilities of small lithium clusters

Lithium clusters Lin (n=1-20) have been investigated with density functional theory (DFT) and coupled—cluster (CC) methods. The global-minimum structures are located via an improved basin---hopping algorithm and the lowest energy Lin isomers are confirmed with DFT geometry optimizations, CCSD(T) energy calculations, and by comparing simulated and experimental polarizabilities. The tetrahedral Li4 structure is found to be the basic building block of lithium clusters Lin (n=6-20). Simulated polarizabilities, including thermal effects at room temperature, are in good agreement with measured isotropic polarizabilities.
Authors:
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Publication Date:
OSTI Identifier:
1239473
Report Number(s):
PNNL-SA-107717
Journal ID: ISSN 0009-2614; 47951; KP1704020
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Chemical Physics Letters; Journal Volume: 644
Publisher:
Elsevier
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
Lithium; clusters; density functional theory; coupled-cluster; Environmental Molecular Sciences Laboratory