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Please use this identifier to cite or link to this item: http://hdl.handle.net/1860/1822

Title: The thermodynamic stability of three near-degenerate phases of platinum dioxide
Authors: Zhuo, Shuping
Sohlberg, Karl
Issue Date: 2005
Publisher: Material Research Society
Citation: 2004 Fall Proceedings, 848, p. FF7.8.1 - FF7.8.6.
Abstract: The thermodynamic stability of the three nearly energy degenerate crystal structures of PtO2 is studied here with first-principles-based calculations of their free energies. For P = 0 the α-(CdI2) structure is the thermodynamically stable phase at low temperature, while the β-(CaCl2) structure is stable at high pressure. The β'- (rutile) structure represents an unstable fixed point on the potential energy surface, or is possibly just barely bound. These results reconcile seemingly contradictory findings and answer longstanding questions about PtO2.
URI: http://hdl.handle.net/1860/1822
Appears in Collections:Faculty Research and Publications (Chemistry)

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