Please use this identifier to cite or link to this item:
|Title:||ERMO Cluster calculations on hyperstoichiometric Laves phase alloys and hydrides|
|Authors:||Babu, R S Achyuthlal|
Murthy, S Srinivasa
|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.|
|ISSN:||0975-1017 (Online); 0971-4588 (Print)|
|Appears in Collections:||IJEMS Vol.03(4) [August 1996]|
Items in NOPR are protected by copyright, with all rights reserved, unless otherwise indicated.