Formation energies and the stability of the oxides of K

Nandy, Ashis Kumar and Mahadevan, Priya and Sarma, DD (2012) Formation energies and the stability of the oxides of K. In: MOLECULAR SIMULATION, 38 (14-15,). pp. 1308-1314.

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Abstract

The most common valencies associated with K and O atoms are 1+ and 2-. As a result, one expects K2O to be the oxide of potassium which is the most stable with respect to its constituents. Calculating the formation energy within electronic structure calculations using hybrid functionals, one finds that K2O2 has the largest formation energy, implying the largest stability of this oxide of potassium with respect to its constituents. This is traced to the presence of oxygen dimers in the K2O2 structure which interact strongly resulting in a larger formation energy compared to the more ionic K2O.

Item Type:	Journal Article
Publication:	MOLECULAR SIMULATION
Publisher:	TAYLOR & FRANCIS LTD
Additional Information:	copyright for this article belongs to TAYLOR & FRANCIS LTD
Keywords:	alkali metal oxides; formation energy; hybrid functionals
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	28 Nov 2013 11:48
Last Modified:	28 Nov 2013 11:48
URI:	http://eprints.iisc.ac.in/id/eprint/47805

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