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The structural properties, such as phase stability, equilibrium lattice constant, bulk modulus, and binding energy per atom of lithium microcrystallites containing 2 to 15 atoms in a cluster are studied using a self-consistent-field molecular-orbital method based upon an unrestricted Hartree-Fock scheme. The effect of correlation on calculated properties is studied using configuration interaction on a lithium dimer. Excellent agreement is found between theory and experiment. New insight is provided on the relationship between microcrystallites and the extended lattice.
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Rao et al. (1984) studied this question.
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