Tripathi, Madhvendra Nath ; Waghmare, Umesh Vasudeo ; Ramesh, Thimmasandra Narayan ; Vishnu Kamath, P. (2010) Polytypism and stacking disorders in nickel hydroxide: a first-principles study Journal of the Electrochemical Society, 157 (3). A280-A284. ISSN 0013-4651
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Official URL: http://link.aip.org/link/?JESOAN/157/A280/1
Related URL: http://dx.doi.org/10.1149/1.3274227
Abstract
We use first-principles pseudopotential-based density functional theory calculations to determine the electronic structure, energetics and relative stability of polytypes, and stacking faults of nickel hydroxide. Our results show that the 1H polytype of nickel hydroxide is the most stable, which agrees with the experiment. The close-packed polytypes 2H2 and 3R2 are higher in energy by only ~;0.01 eV per formula unit, thereby accounting for the observation of faulted structures. The stacking faults with 3R2 motifs are associated with higher energy (22.2 mJ/m2) compared to those with 2H2 motifs (7.2 mJ/m2) accounting for the experimentally observed transformations in the faulted samples.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to The Electrochemical Society. |
| Keywords: | Density Functional Theory; Electronic Structure; Nickel Compounds; Polymorphism; Pseudopotential Methods; Stacking Faults |
| ID Code: | 59356 |
| Deposited On: | 06 Sep 2011 05:49 |
| Last Modified: | 06 Sep 2011 05:49 |
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