Structural properties of microcrystallites
- 15 December 1984
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 30 (12), 7293-7296
- https://doi.org/10.1103/physrevb.30.7293
Abstract
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.Keywords
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