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http://nopr.niscpr.res.in/handle/123456789/29799| 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] |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| IJEMS 3(4) 163-166.pdf | 260.98 kB | Adobe PDF | View/Open |
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