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A theoretical study of the energetic stability and geometry of hydrogen- and oxygen-terminated diamond (100) surfaces
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
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
Abstract [en]

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.
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-96586DOI: 10.1021/jp063383hISI: 000245005300043OAI: oai:DiVA.org:uu-96586DiVA: diva2:171212
Available from: 2007-12-18 Created: 2007-12-18 Last updated: 2011-02-10Bibliographically approved
In thesis
1. Surface Stabilization and Electrochemical Properties from a Theoretical Perspective
Open this publication in new window or tab >>Surface Stabilization and Electrochemical Properties from a Theoretical Perspective
2007 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Diamond and cubic boron nitride surfaces have extreme properties that can be exploited in novel tribological, electrochemical and electronic applications. Normally insulating diamond surfaces can exhibit high surface conductivities due to hydrogen termination and the nature of the surrounding atmosphere. Successful growth of cubic boron nitride thin films is hindered when harsh synthesis methods are used.

Three significant surface-related properties are addressed in this thesis using computational methods: (1) the structure, energy stability and reactivity of clean and differently terminated diamond surfaces, (2) the high surface conductivity of diamond, and (3) the adsorption-induced stability, reactivity and reconstruction of the cubic boron nitride (100) surface. Density Functional Theory (DFT) has been used at the GGA level under periodic boundary conditions to simulate the diamond and cubic boron nitride surfaces.

The diamond surface structures are shown to be insensitive to hydrogen desorption. Oxygen atoms bind in different positions and with different bond strengths. Hydroxyl groups experience both attractive hydrogen bonding and steric repulsions within the adsorbed species. The reconstruction of diamond (111)-1x1 is strongly dependent on the species adsorbed onto the surface. Electron transfer was observed from a diamond surface into a water-based adlayer, yielding a p-type doped surface, depending on the nature of the surface and the adlayer. The cubic boron nitride (100)-1x1 surface was shown to reconstruct into a 2x1 configuration on both the boron- and nitrogen-rich side through the formation of B-B bonds, as well as N–N dimer-induced surface relaxation. Hydrogen stabilized the (100)-1x1 surface, but the partial removal of hydrogen yielded non-reactive dimer formation on the surface.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2007. 71 p.
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 380
Inorganic chemistry, DFT, Diamond, High surface conductivity, Surface reactivity, c-BN, Oorganisk kemi
urn:nbn:se:uu:diva-8372 (URN)978-91-554-7059-3 (ISBN)
Public defence
2008-01-18, Häggsalen, Ångström Laboratory, Lägerhyddsvägen 1, 75121, Uppsala, 14:00
Available from: 2007-12-18 Created: 2007-12-18Bibliographically approved

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