SurfaceScience21 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 61: Poster Session V: Oxide and insulator surfaces: Structure, epitaxy and growth I
O 61.2: Poster
Mittwoch, 3. März 2021, 10:30–12:30, P
First-Principles Characterisation of the Diamond(110) Surface Oxygenation State — •Shayantan Chaudhuri1, Samuel Hall1, Benedikt Klein1,2, Andrew Logsdail3, Julie Macpherson1, and Reinhard Maurer1 — 1University of Warwick, Coventry, United Kingdom — 2Diamond Light Source, Didcot, United Kingdom — 3Cardiff University, Cardiff, United Kingdom
Diamond is a material that possesses numerous properties and has applications in a variety of fields. When grown via chemical vapour deposition, the growth rate of the (110) face is typically much faster than the other two dominant crystallographic orientations: (111) and (100). Due to its fast growth rate, both polycrystalline and nanocrystalline diamond have been shown to have a predominant (110) texture. Despite the (110) surface having so much apparent importance, there has been a lack of both experimental and theoretical studies on this surface. Diamond surfaces are typically cleaned in a way prior to use that renders their surfaces oxygen-terminated, which can have numerous effects on the properties exhibited by the diamond. For this reason, it is important to be able to determine the oxygenation state of the (110) surface. Using density functional theory, we determine that the phase diagram of the diamond(110) surface is dominated by a highly stable phase of coexistent carbonyl and ether groups, while peroxide groups become more stable at lower temperatures and higher pressures. Our findings are corroborated by comparing simulated core-level binding energies and vibrational frequencies to experiment.