Calculation of the Ground State Energy of Hydrogen at Interstital Sites in a Lithium Cluster
A small, extended basis set of Gaussian lobe functions has been used to map the potential of a hydrogen atom in lithium using molecular cluster approximation. The relative energies of several interstitial sites for hydrogen were calculated using a basis of (3G1s, lG2s, 2G2p) on lithium and (4G1s, 1G2s, 1G2p) on hydrogen in closed-shell Hartree-Fock-Roothaan calculations. At 0°K, hydrogen was found to be preferentially located at the tetrahedral site. A three dimensional mapping of the hydrogen potential reveals that the most probable diffusion of hydrogen would take place from tetrahedral-octahedral-tetrahedral sites. The sensitivity of the results to the cluster size and its implications on studying hydrogen defect interaction are discussed.
KeywordsGround State Energy Interstitial Site Tetrahedral Site Metal Hydride Lithium Atom
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