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Poster Emm FM 13
Poster Emm FM 13
Abstract
Clusters of Noble metals (Ag, Au, Cu, and Pt) with number of atoms of 3, 5 and 7 atoms deposited on ultra-thin polar oxygen terminated layer of ZnO corresponding to the surface
(000-1) are studied in the frame of density functional theory (DFT). The slab thickness is varied from 1 to 3 double-monolayers. The calculated adsorption energies of these clusters
show significant negative values indicating good adhesion to the semi-conductor surface. In general, the adhesion energy decreases with the cluster size. the effect of oxygen surface
defect inserted directly under the metallic cluster in some chosen systems is studied. The adhesion energy of the metallic clusters still adheres to the surface in this case but the
interaction energy varies in non-regular form.
1 Introduction
We present here a DFT based theoretical study on the deposition of small size Ag, Au, Cu
and Pt clusters on clean and defect ZnO(0001) surfaces with thickness ranging between 2
and 4 double monolayers of ZnO atomic planes.
2 Computational procedure:
1- Optimazation of the parameters used in calculation for bulk and (000-1) ZnO surface.
2-Construction of different ultrathin ZnO layers and metal clusters using the bulk unit cell Figure 3: Adsorption energies of noble metal clusters deposited on the clean and
parameters found in (1). oxygen defected polar ZnO(000-1) surface with variable thickness.
Figure 4: Length (L), width (W), height (H) and mean neighbor distance (d) of the Ag
Figure 1: 5 atoms silver cluster
clusters deposited on the clean and oxygen defected polar ZnO(000-1) surface with
deposited on 4 double variable thickness.
monolayers thickness ZnO(000-
1) surface: Important results:
(a) Top view,
(b): 3D view. -Strong adhesion of the clusters on the clean and oxygen defected zinc oxide polar
surfaces.
-The adhesion energy decreases with the clusters size.
- The shape of the clusters is controlled by its size and the interactions from the
adjacent surface.
- The presence of oxygen defects at the surface of the ultrathin layers acts as
strengthening agent for some metals while is the contrary for the others.
Further work:
Electronic structure of the studied systems
Detailed study of the exact oxygen defect effects.
Some references:
[1] B. Corin, G. Schmid, N. Toshima, "Metal nanostructures in catalysis and materials science: The
issue of size control", pp253-269, Elsevier Edit. (2008).
[2] Britt Hvolbk, Ton V. W. Janssens, Bjerne S. Clausen, Hanne Falsig, Claus H. Christensen, and
Jens K. Nrskov, Nano Today, Vol. 2, 4, 14-18 (2007).
[3] Zhen Ma and Sheng Dai, Nano. Res. 4, 1, 332 (2011). DOI: 10.1007/s12274-010-0025-5 [4] Kun
Qian, Weixin Huang, Jun Fang, Shanshan Lv, Bo He, Zhiquan Jiang, Shiqiang Wei, Journal of
Catalysis 255, 269278 (2008). DOI: 10.1016/j.jcat.2008.02.012
[5] Chunlei Ren, Beifang Yang , Min Wu, Jiao Xu, Zhengping Fu, Yan lv, Ting Guo, Yongxun Zhao,
Changqiong Zhu, Journal of Hazardous Materials 182, 123129 (2010).
[6] Alfons M. Molenbroek, Stig Helveg, Henrik Topse, Bjerne S. Clausen, Top Catal, 52, 13031311
Table 1: Calculated adsorption energy of metallic clusters on the oxygen (2009). DOI 10.1007/s11244-009-9314-1
[7] Olga Dulub, Wilhelm Hebenstreit, and Ulrike Diebold,Phys. Rev. Let. 0031-9007 (2000).
terminated ZnO(000-1) surface. [8] Lynn Vogel Koplitz, Olga Dulub, and Ulrike Diebold,The Journal of Physical Chemistry B,
107,38,10583-10590 (2003).