A theoretical study of the energetic stability and geometry of hydrogen- and oxygen-terminated diamond (100) surfaces
2007 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 111, no 2, 975-801 p.Article in journal (Refereed) Published
The energetic stability of diamond (100) surfaces, as a function of degree of hydrogen- and oxygen-related termination, has been studied theoretically using ab initio density functional theory. The results show that an exchange of hydrogen adsorbates with hydroxyl groups is slightly disfavored, whereas a corresponding exchange with oxygen atoms in ketone formations is energetically preferred. The adsorption of oxygen atoms in ether positions are, for surface coverage up to about 50%, largely disfavored compared to a fully H-terminated surface. This oxygen-termination will be energetically improved as the coverage increases above the 50% level. The adsorption energy per terminating species (at 100% surface coverage) is -4.13, -4.30, -5.95, and -6.21 eV for H, OH, O(ketone), and O(ether) species, respectively.
Place, publisher, year, edition, pages
2007. Vol. 111, no 2, 975-801 p.
IdentifiersURN: urn:nbn:se:uu:diva-96586DOI: 10.1021/jp063383hISI: 000245005300043OAI: oai:DiVA.org:uu-96586DiVA: diva2:171212