Nandy, Ashis Kumar ; Mahadevan, Priya ; Sarma, D. D. (2012) Formation energies and the stability of the oxides of K Molecular Simulation, 38 (14-15). pp. 1308-1314. ISSN 0892-7022
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Official URL: http://www.tandfonline.com/doi/abs/10.1080/0892702...
Related URL: http://dx.doi.org/10.1080/08927022.2012.741685
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: | Article |
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Source: | Copyright of this article belongs to Taylor and Francis Ltd. |
Keywords: | Alkali Metal Oxides; Formation Energy; Hybrid Functionals |
ID Code: | 102949 |
Deposited On: | 02 Feb 2018 03:57 |
Last Modified: | 02 Feb 2018 03:57 |
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