Structure and stability of aluminium doped lithiumclusters (LinAl0/+, n = 1–8): a case of the phenomenological shell model

Literature Information

Publication Date 2010-08-02
DOI 10.1039/C003401K
Impact Factor 3.676
Authors

Truong Ba Tai, Pham Vu Nhat


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Abstract

Quantum chemical calculations are performed on the aluminium doped lithium clusters LinAl at both neutral and cationic states using the DFT/B3LYP and CCSD(T) methods in conjugation with the aug-cc-pVaZ (a = D,T,Q) basis sets. The global minima are located and the growth mechanism is established. The electronic structure, geometrical parameters and energetic properties, such as average binding energy Eb, second difference of energy Δ2E, adiabatic and vertical ionization energy, and dissociated enthalpy, are evaluated using the coupled-cluster CCSD(T) method, whose energies are extrapolated to the complete basis set limit (CBS). The high stability of Li5Al, Li7Al, Li6Al+ and Li8Al+ that have the “magic numbers” of valence electrons, can be understood using the phenomenological shell model.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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