Publication: Large variation of vacancy formation energies in the surface of crystalline ice
Large variation of vacancy formation energies in the surface of crystalline ice
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Watkins, M., Pan, D., Wang, E. G., Michaelides, A., VandeVondele, J., & Slater, B. (2011). Large variation of vacancy formation energies in the surface of crystalline ice. Nature Materials, 10(10), 794–798. https://doi.org/10.1038/NMAT3096
Abstract
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Abstract
Resolving the atomic structure of the surface of ice particles within clouds, over the temperature range encountered in the atmosphere and relevant to understanding heterogeneous catalysis on ice, remains an experimental challenge. By using first-principles calculations, we show that the surface of crystalline ice exhibits a remarkable variance in vacancy formation energies, akin to an amorphous material. We find vacancy formation energies as low as similar to 0.1-0.2 eV, which leads to a higher than expected vacancy concentration. Be
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- Watkins, M
- Pan, D
- Wang, E G
- Michaelides, A
- VandeVondele, J
- Slater, B
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Citations
Watkins, M., Pan, D., Wang, E. G., Michaelides, A., VandeVondele, J., & Slater, B. (2011). Large variation of vacancy formation energies in the surface of crystalline ice. Nature Materials, 10(10), 794–798. https://doi.org/10.1038/NMAT3096
