Theoretical study of the structures of MgO(1 0 0)-supported Au clusters
作者： Daojian Cheng , Jianhui Lan , Wenchuan Wang , Dapeng Cao
DOI: 10.1016/J.SUSC.2009.01.039
关键词:
摘要: Abstract A theoretical method, which combines the first-principle calculations and a canonical Monte Carlo (CMC) simulation, was used to study structures of Au clusters with sizes 25–54 atoms supported on MgO(1 0 0) surface. Based potential energy surface (PES) fitted calculations, an effective approach derived model Au–MgO(1 0 0) interaction. The second moment approximation tight-binding (TB-SMA) Au–Au interactions in CMC simulation. It is found that possess ordered layered fcc epitaxial structure.
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Bokwon Yoon, Hannu Häkkinen, Uzi Landman, Anke S Wörz, Jean-Marie Antonietti, Stéphane Abbet, Ken Judai, Ueli Heiz, Charging effects on bonding and catalyzed oxidation of CO on Au8 clusters on MgO. Science. ,vol. 307, pp. 403- 407 ,(2005) , 10.1126/SCIENCE.1104168
W. Vervisch, C. Mottet, J. Goniakowski, Theoretical study of the atomic structure of Pd nanoclusters deposited on a MgO(100) surface Physical Review B. ,vol. 65, pp. 245411- ,(2002) , 10.1103/PHYSREVB.65.245411
Zhihui Gu, Perla B. Balbuena, Structural characterization of Pt nanoclusters deposited on graphite : Effects of substrate and surrounding medium Catalysis Today. ,vol. 105, pp. 152- 161 ,(2005) , 10.1016/J.CATTOD.2005.04.012
C. Mottet, J. Goniakowski, Melting and freezing of Pd nanoclusters: effect of the MgO(1 0 0) substrate Surface Science. pp. 443- 450 ,(2004) , 10.1016/J.SUSC.2004.05.083
Marie-Christine Daniel, Didier Astruc, Gold nanoparticles: assembly, supramolecular chemistry, quantum-size-related properties, and applications toward biology, catalysis, and nanotechnology. Chemical Reviews. ,vol. 104, pp. 293- 346 ,(2004) , 10.1021/CR030698+
X. Wu, M. C. Vargas, S. Nayak, V. Lotrich, G. Scoles, Towards extending the applicability of density functional theory to weakly bound systems Journal of Chemical Physics. ,vol. 115, pp. 8748- 8757 ,(2001) , 10.1063/1.1412004
Jeremy J. Pietron, Rhonda M. Stroud, Debra R. Rolison, Using Three Dimensions in Catalytic Mesoporous Nanoarchitectures Nano Letters. ,vol. 2, pp. 545- 549 ,(2002) , 10.1021/NL025536S
Pentti Frondelius, Anders Hellman, Karoliina Honkala, Hannu Häkkinen, Henrik Grönbeck, Charging of atoms, clusters, and molecules on metal-supported oxides: A general and long-ranged phenomenon Physical Review B. ,vol. 78, pp. 085426- ,(2008) , 10.1103/PHYSREVB.78.085426
Daojian Cheng, Shiping Huang, Wenchuan Wang, None, Thermal behavior of core-shell and three-shell layered clusters: Melting of Cu 1 Au 54 and Cu 12 Au 43 Physical Review B. ,vol. 74, pp. 064117- ,(2006) , 10.1103/PHYSREVB.74.064117
Fabrizio Cleri, Vittorio Rosato, Tight-binding potentials for transition metals and alloys. Physical Review B. ,vol. 48, pp. 22- 33 ,(1993) , 10.1103/PHYSREVB.48.22