A DFT study of the structures of Au(x) clusters on a CeO2(111) surface.
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Xiao-Dong Wen | Fengmin Wu | Weixin Huang | M. Luo | X. Wen | Leihong Zhao | Bo-Tao Teng | Botao Teng | Meng-Fei Luo | Feng-Min Wu | Wei-Xin Huang | Lei-Hong Zhao
[1] R. Johnston,et al. Theoretical Studies of Palladium−Gold Nanoclusters: Pd−Au Clusters with up to 50 Atoms , 2009 .
[2] T. Akita,et al. Sequential HAADF-STEM observation of structural changes in Au nanoparticles supported on CeO2 , 2011 .
[3] Stefano de Gironcoli,et al. Taming multiple valency with density functionals: A case study of defective ceria , 2005 .
[4] B. Hammer,et al. 2D-3D transition for cationic and anionic gold clusters: a kinetic energy density functional study. , 2009, Journal of the American Chemical Society.
[5] K. Hermansson,et al. Atomic and electronic structure of unreduced and reduced CeO2 surfaces: a first-principles study. , 2004, The Journal of chemical physics.
[6] G. Kresse,et al. From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .
[7] H. Metiu,et al. Catalysis by Very Small Au Clusters , 2007 .
[8] Blöchl,et al. Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.
[9] Xue-qing Gong,et al. Small Au and Pt clusters at the anatase TiO2(101) surface: behavior at terraces, steps, and surface oxygen vacancies. , 2008, Journal of the American Chemical Society.
[10] Juarez L. F. Da Silva,et al. Density functional theory investigation of 3d, 4d, and 5d 13-atom metal clusters , 2010 .
[11] J. A. Alonso. Electronic and atomic structure, and magnetism of transition-metal clusters. , 2000, Chemical reviews.
[12] Hongjun Gao,et al. Gold supported on well-ordered ceria films: nucleation, growth and morphology in CO oxidation reaction , 2007 .
[13] Alessandro Fortunelli,et al. The Interaction of Coinage Metal Clusters with the MgO(100) Surface. , 2005, Journal of chemical theory and computation.
[14] Nan Shao,et al. Probing the structural evolution of medium-sized gold clusters: Au(n)(-) (n = 27-35). , 2010, Journal of the American Chemical Society.
[15] P. Ordejón,et al. Theoretical study of O2 and CO adsorption on Aun clusters (n = 5–10) , 2005 .
[16] C. Zicovich-Wilson,et al. Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO2 and Ce2O3. , 2011, Journal of chemical theory and computation.
[17] Philippe Sautet,et al. Nucleation ofPdn(n=1–5)clusters and wetting of Pd particles onγ−Al2O3surfaces: A density functional theory study , 2007 .
[18] X. Kuang,et al. Equilibrium geometries, stabilities, and electronic properties of the bimetallic M2-doped Au(n) (M = Ag, Cu; n = 1-10) clusters: comparison with pure gold clusters. , 2011, The journal of physical chemistry. A.
[19] J. Doye,et al. Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms , 1997, cond-mat/9803344.
[20] H. Monkhorst,et al. SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS , 1976 .
[21] S. C. Parker,et al. Reduction of NO2 on ceria surfaces. , 2006, The journal of physical chemistry. B.
[22] U. Landman,et al. Genetic Algorithms for Structural Cluster Optimization , 1998 .
[23] S. C. Parker,et al. The electronic structure of oxygen vacancy defects at the low index surfaces of ceria , 2005 .
[24] M. Haruta. Catalysis: Gold rush , 2005, Nature.
[25] D. King,et al. Origin and activity of oxidized gold in water-gas-shift catalysis. , 2005, Physical review letters.
[26] A. Fortunelli,et al. Structures of small Au clusters on MgO(001) studied by density-functional calculations , 2011 .
[27] O. Bondarchuk,et al. Interaction of Gold with Cerium Oxide Supports: CeO2(111) Thin Films vs CeOx Nanoparticles , 2009 .
[28] Zongxian Yang,et al. Origin of the High Activity of the Ceria-Supported Copper Catalyst for H2O Dissociation , 2011 .
[29] Xue-qing Gong,et al. A Model to Understand the Oxygen Vacancy Formation in Zr-Doped CeO2: Electrostatic Interaction and Structural Relaxation , 2009 .
[30] A. Michaelides,et al. Structure of gold atoms on stoichiometric and defective ceria surfaces. , 2008, The Journal of chemical physics.
[31] M. Nolan,et al. Oxygen vacancy formation and migration in ceria , 2006 .
[32] Stefano de Gironcoli,et al. Electronic and atomistic structures of clean and reduced ceria surfaces. , 2005, The journal of physical chemistry. B.
[33] A. Kiejna,et al. First-principles study of Au nanostructures on rutile TiO 2 ( 110 ) , 2009 .
[34] Qiang Sun,et al. The Effect of Environment on the Reaction of Water on the Ceria(111) Surface: A DFT+U Study , 2010 .
[35] Hafner,et al. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. , 1994, Physical review. B, Condensed matter.
[36] Ş. Ellialtıoğlu,et al. Theoretical analysis of small Pt particles on rutile TiO 2 (110) surfaces , 2010, 1008.3631.
[37] Peter Schwerdtfeger,et al. A systematic search for minimum structures of small gold clusters Au(n) (n=2-20) and their electronic properties. , 2009, The Journal of chemical physics.
[38] J. A. Alonso,et al. Chemical Properties of Small Au Clusters: An Analysis of the Local Site Reactivity , 2007 .
[39] H. Metiu,et al. Catalysis by doped oxides : CO oxidation by AuxCe1- xO2 , 2007 .
[40] Francesc Illas,et al. First-principles LDA+U and GGA+U study of cerium oxides : Dependence on the effective U parameter , 2007 .
[41] M. Nolan,et al. The surface dependence of CO adsorption on Ceria. , 2006, The journal of physical chemistry. B.
[42] Small Au clusters on a defective MgO(1 0 0) surface , 2008 .
[43] E. Kümmerle,et al. The Structures of C–Ce2O3+δ, Ce7O12, and Ce11O20 , 1999 .
[44] K. Honkala,et al. Au Adsorption on Regular and Defected Thin MgO(100) Films Supported by Mo , 2007 .
[45] Zongxian Yang,et al. A density functional theory study of formaldehyde adsorption and oxidation on CeO2(1 1 1) surface , 2010 .
[46] F Baletto,et al. Magic polyicosahedral core-shell clusters. , 2004, Physical review letters.
[47] Polycarpos Falaras,et al. Low-temperature water-gas shift reaction over Au/CeO2 catalysts , 2002 .
[48] Ye Xu,et al. Effect of particle size on the oxidizability of platinum clusters. , 2006, The journal of physical chemistry. A.
[49] S. Fabris,et al. Reaction mechanisms for the CO oxidation on Au/CeO(2) catalysts: activity of substitutional Au(3+)/Au(+) cations and deactivation of supported Au(+) adatoms. , 2009, Journal of the American Chemical Society.
[50] Christopher W. Corti,et al. Progress towards the commercial application of gold catalysts , 2007 .
[51] R. Deka,et al. Structural and electronic properties of stable Aun (n = 2–13) clusters: A density functional study , 2008 .
[52] Wang,et al. Accurate and simple analytic representation of the electron-gas correlation energy. , 1992, Physical review. B, Condensed matter.
[53] R. Johnston,et al. Nanoalloys: from theory to applications of alloy clusters and nanoparticles. , 2008, Chemical reviews.
[54] F. Baletto,et al. Single impurity effect on the melting of nanoclusters. , 2005, Physical review letters.
[55] Bjørk Hammer,et al. Theoretical study of CO oxidation on Au nanoparticles supported by MgO(100) , 2004 .
[56] Riccardo Ferrando,et al. Searching for the optimum structures of alloy nanoclusters. , 2008, Physical chemistry chemical physics : PCCP.
[57] Ming-Hsien Lee,et al. Au on (111) and (110) surfaces of CeO2: A density-functional theory study , 2008 .
[58] A. Walker. Structure and energetics of small gold nanoclusters and their positive ions. , 2005, The Journal of chemical physics.
[59] E. Aprá,et al. Structure of Ag clusters Grown on Fs-Defect Sites of an MgO(1 0 0) surface. , 2007, Chemistry.
[60] S. C. Parker,et al. Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria , 2005 .
[61] Xue-qing Gong,et al. Multiple configurations of the two excess 4f electrons on defective CeO2(111): Origin and implications , 2009 .
[62] T. Akita,et al. TEM observation of gold nanoparticles deposited on cerium oxide , 2005 .
[63] S. Pal,et al. Understanding the Reactivity Properties of Aun (6 ≤ n ≤ 13) Clusters Using Density Functional Theory Based Reactivity Descriptors , 2010 .
[64] A. Michaelides,et al. Positive charge States and possible polymorphism of gold nanoclusters on reduced ceria. , 2010, Journal of the American Chemical Society.
[65] W. Schwarz,et al. Quasi-relativistic density functional study of aurophilic interactions. , 2004, Journal of the American Chemical Society.