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Title: ERMO Cluster calculations on hyperstoichiometric Laves phase alloys and hydrides
Authors: Babu, R S Achyuthlal
Viswanathan, B
Murthy, S Srinivasa
Issue Date: Aug-1996
Publisher: NISCAIR-CSIR, India
Abstract: Extended Huckel molecular orbital (EHMO) cluster calculation has been performed on zirconium containing hyperstoichiometric ZrB2+X (where B→3d transition metal atom) hydrogen storage alloys to examine the preferential position of B atoms corresponding to hyperstoichiometry. Binding energies of clusters indicate tetrahedral sites as the preferential site for occupation by excess B atoms. Among the available sites hydrogen prefers to occupy A2B2 sites with partial negative charge. Energy values-show the order of stability of the hydrides to be ZrV2> ZrMn2 > ZrCr2.
Page(s): 163-166
ISSN: 0975-1017 (Online); 0971-4588 (Print)
Appears in Collections:IJEMS Vol.03(4) [August 1996]

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