Wander, A;
Schedin, F;
Steadman, P;
Norris, A;
McGrath, R;
Turner, TS;
Thornton, G;
(2001)
The Stability of Polar Oxide Surfaces.
Physical Review Letters
, 86
(17)
3811 - 3814.
10.1103/PhysRevLett.86.3811.
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Abstract
The structures of the polar surfaces of ZnO are studied using ab initio calculations and surface x-ray diffraction. The experimental and theoretical relaxations are in good agreement. The polar surfaces are shown to be very stable; the cleavage energy for the (0001)-Zn and (0001̅ )-O surfaces is 4.0J/m2 comparable to 2.32J/m2 for the most stable nonpolar (1010) surface. The surfaces are stabilized by an electronic mechanism involving the transfer of 0.17 electrons between them. This leads to 2D metallic surface states, which has implications for the use of the material in gas sensing and catalytic applications.
| Type: | Article |
|---|---|
| Title: | The Stability of Polar Oxide Surfaces |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevLett.86.3811 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevLett.86.3811 |
| Language: | English |
| Additional information: | © 2001 The American Physical Society |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/9437 |
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