Effects of O defects on adsorption of small Ag clusters on a MgO(001) surface

doi:10.1088/1674-1056/19/1/017301

Abstract The interaction of Ag atoms with a defective MgO(001) surface is systematically studied based on density functional theory. The Ag clusters are deposited on neutral and charged oxygen vacancies of the MgO(001) surface. The structures of Ag clusters take the shape of simple models of two- or three-dimensional (2D and 3D) metal particles deposited on the MgO surface. When the nucleation of the metal clusters occurs in the F_s (missing neutral O) centre, the interaction with the substrate is considerably stronger than that in the

F_{s}^{+}

(missing O^- ) centre. The results show that the adsorption of Ag atoms on the MgO surface with oxygen vacancy is stronger than on a clear MgO surface, thereby attracting more Ag atoms to cluster together, and forming atomic islands.

Keywords: MgO(001) surface density functional theory calculations O defects Ag clusters

Received: 15 April 2009
Revised: 18 May 2009
Accepted manuscript online:

PACS:	68.43.Mn	(Adsorption kinetics ?)
	61.72.J-	(Point defects and defect clusters)
	68.47.Jn	(Clusters on oxide surfaces)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	73.20.At	(Surface states, band structure, electron density of states)

Fund: Project supported by the Scientific Research Fund of Hunan Provincial Education Department, China (Grant No.~09B021).

Cite this article:

Deng Yong-He(邓永和) Effects of O defects on adsorption of small Ag clusters on a MgO(001) surface 2010 Chin. Phys. B 19 017301

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