A Cavalcade Of Clusters: The Interplay Between Atomic And Electronic Structure In Complex Intermetallics
| dc.contributor.author | Henderson, Ryan | en_US |
| dc.contributor.chair | Lee, Stephen | en_US |
| dc.contributor.committeeMember | Hoffmann, Roald | en_US |
| dc.contributor.committeeMember | Disalvo, Francis J | en_US |
| dc.date.accessioned | 2013-09-05T15:21:17Z | |
| dc.date.available | 2013-09-05T15:21:17Z | |
| dc.date.issued | 2013-01-28 | en_US |
| dc.description.abstract | What drives the stability of complex intermetallic compounds? Many, if not most, metals and alloys crystallize in one of the familiar body-centered cubic (bcc), face-centered cubic (fcc), or hexagonal close-packed (hcp) crystal structures. But what of Cu5 Zn8 with 54 atoms in its unit cell, or Ti2 Ni with its 96? Or larger still Fe11 Zn39 , with 408 atoms in the repeat unit? Chemically and physically straight-forward semi-empirical calculations can ยจ lend us insight, and we review one such technique-the extended Huckel method-with new examples. Along the way, we solve the crystal structures for the new family of ternary compounds Ir x Ru1[-] x Zn10 and see what clues the Ir site preferences can give us about the connection between atomic structure and electronic structure via the Mott-Jones method of constructing electronic wavefunctions from the intensity of Bragg peaks. Finally, we investigate the connection between intermetallic structures that possess pseudo five-fold diffraction patterns. We find these peaks corresponding to features of several different types of tetrahedral close-packing, which in turn can all be described as three-dimensional projections of a four-dimensional perfect packing of tetrahedra: the 600-cell. We further show that the Bragg peaks comprising the pseudo five-fold diffraction pattern are linked to structural stability, and hence the higher-dimensional geometry. | en_US |
| dc.identifier.other | bibid: 8267578 | |
| dc.identifier.uri | https://hdl.handle.net/1813/33790 | |
| dc.language.iso | en_US | en_US |
| dc.subject | intermetallics | en_US |
| dc.subject | quasicrystal approximants | en_US |
| dc.subject | 600-cell | en_US |
| dc.title | A Cavalcade Of Clusters: The Interplay Between Atomic And Electronic Structure In Complex Intermetallics | en_US |
| dc.type | dissertation or thesis | en_US |
| thesis.degree.discipline | Chemistry and Chemical Biology | |
| thesis.degree.grantor | Cornell University | en_US |
| thesis.degree.level | Doctor of Philosophy | |
| thesis.degree.name | Ph. D., Chemistry and Chemical Biology |
Files
Original bundle
1 - 1 of 1