Journal
RSC ADVANCES
Volume 1, Issue 5, Pages 874-883Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1ra00301a
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Funding
- National Basic Research Program of China (973 Program) [2007CB613301, 2007CB613305]
- China-Japan cooperation project of science and technology [2009DFA61090]
- National Natural Science Foundation of China [50732004, 21073090]
- Jiangsu Provincial Science and Technology Research Program [BK2008028, BE2009140]
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In the present work, density functional theory calculations were employed to study the surface properties of several low-index stoichiometric monoclinic clinobisvanite BiVO4 surfaces. Their surface properties were systemically calculated and described in details, and the similarities and differences between these surfaces were compared and analyzed. Finally, on the basis of calculated surface energies, the equilibrium crystal shape of monoclinic clinobisvanite BiVO4 was determined, and its average surface energy was estimated. The calculated results indicated that the dangling bond density of the bismuth atom determines not only the surface energy, but also the surface relaxation.
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