Investigation of energy and structural changes of Lin (n=3, 4) microclusters based on temperature

Kara, İzzet; Kolsuz, Nuri; Çakmak, Seyfettin

doi:10.1016/s0022-4596(03)00392-x

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“…Lithium is the lightest element that is metallic under normal conditions and, together with its fellow alkali metals, has served for decades as a model “nearly free electron” system. Lithium looks like a good starting point for a theoretical understanding of metal clusters, and the structural and bonding properties of small lithium clusters by now have been studied by a variety of experimental techniques and theoretical methods 9–15…”

Section: Introductionmentioning

confidence: 99%

Structural and electronic properties of boron‐doped lithium clusters: Ab initio and DFT studies

Liu

et al. 2007

J Comput Chem

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The lowest-energy structures and electronic properties of the BLi(n) (n = 1-7) clusters are reported using the B3LYP, MP2, and CCSD(T) methods with the aug-cc-pVDZ basis set. Though the results at the B3LYP level agree well with those at the CCSD(T) level, the MP2 method is rather unsatisfactory. The first three-dimensional ground state in the BLi(n) clusters occurs for BLi(4), and the impurity B atom is seen to be trapped in a Li cage from the BLi(6) cluster onwards. The evolution of the binding energies, vertical ionization potentials, and polarizability with size of cluster shows the BLi(5) cluster to be most stable among the BLi(n) clusters. Besides, the BLi(5) cluster is also found to have the largest reaction enthalpy (49.8 kcal/mol) upon losing a Li atom, which is different from the previous prediction. The unique stability of the 8-valence electron BLi(5) can be understood from the cluster electronic shell model (CSM). However, in contradiction to the prediction of the CSM, the 2s level is filled prior to the 1d level in the BLi(n) clusters.

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Section: Introductionmentioning

confidence: 99%

Structural and electronic properties of boron‐doped lithium clusters: Ab initio and DFT studies

Liu

et al. 2007

J Comput Chem

View full text Add to dashboard Cite

show abstract

Investigation of energy and structural changes of Lin (n=3, 4) microclusters based on temperature

Cited by 1 publication

References 14 publications

Structural and electronic properties of boron‐doped lithium clusters: Ab initio and DFT studies

Structural and electronic properties of boron‐doped lithium clusters: Ab initio and DFT studies

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