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

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

中国物理B ›› 2010, Vol. 19 ›› Issue (1): 17301-017301.doi: 10.1088/1674-1056/19/1/017301

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

邓永和

College of Science, Hunan Institute of Engineering, Xiangtan 411104, China

收稿日期:2009-04-15 修回日期:2009-05-18 出版日期:2010-01-15 发布日期:2010-01-15
基金资助:
Project supported by the Scientific Research Fund of Hunan Provincial Education Department, China (Grant No.~09B021).

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

Deng Yong-He(邓永和)

College of Science, Hunan Institute of Engineering, Xiangtan 411104, China

Received:2009-04-15 Revised:2009-05-18 Online:2010-01-15 Published:2010-01-15
Supported by:
Project supported by the Scientific Research Fund of Hunan Provincial Education Department, China (Grant No.~09B021).

摘要/Abstract

摘要： 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.

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 $F_{\rm s}^+$ (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.

Key words: MgO(001) surface, density functional theory calculations, O defects, Ag clusters

中图分类号: (Adsorption kinetics ?)

68.43.Mn

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)

邓永和. Effects of O defects on adsorption of small Ag clusterson a MgO(001) surface[J]. 中国物理B, 2010, 19(1): 17301-017301.

Deng Yong-He(邓永和). Effects of O defects on adsorption of small Ag clusters on a MgO(001) surface[J]. Chin. Phys. B, 2010, 19(1): 17301-017301.

参考文献 20

[1]	Campbell C T 1997 Surf. Sci. Rep. 27 1
[2]	Tan K E, Finnis M W, Horsfield A P and Sutton A P 1996 Surf. Sci. 348 49
[3]	Henry C R 1998 Surf. Sci. Rep. 31 231
[4]	Moseler M, Hakkinen H, Landmann U 2002 Phys. Rev. Lett. 89 176103
[5]	Matveev A V, Neyman K M, Yudanoy I V and Rosch N 1999 Surf. Sci. 426 123
[6]	Valentin C D, Giordano L, Pacchioni G and Rosch N 2003 Surf. Sci. 522 175
[7]	Sanchez A, Abbet S, Heiz U, Schneider W D, Hakinnen H, Barnett R N and Landmann U 1999 J. Phys. Chem. A 103 9573
[8]	Campbell C T, Parker S C and Starr D E 2002 Science 5594 811
[9]	Larsen J H, Ranney J T, Starr D E, Musgrove J E and Campbell C T 2001 Phys. Rev. B 63 195410
[10]	Revenant C, Renaud G, Lazzari R and Jupille J 2006 Phys. Res. B 246 112
[11]	Valentin C D, Scagnelli A, Pacchioni G, Risse T and Freund H J 2006 Surf. Sci. 600 2434
[12]	Lopez N, Paniagua J C and Illas F 2002 J. Chem. Phys. 117 9445
[13]	Causa M, Dovesi R, Pisani C and Roetti C 1986 Surf. Sci. 175 551
[14]	Zhang W B, Hu Y L, Han K L and Tang B Y 2006 Phys. Rev. B 74 054421
[15]	Deng Y H, Wang T F, Zhang W B, Tang B Y, Zeng X Q and Ding W J 2008 Trans. Nonferrous Met. Soc. China 18 416
[16]	Giordano L, Baistrocchi M and Pacchioni G 2005 Phys. Rev. B 72] 115403
[17]	Dong Y F, Wang S J, Mi Y Y, Feng Y P and Huan A C H 2006 Surf. Sci. 600 2154
[18]	Ma S Y and Wang S Q 2008 Chin. Phys. B 17 3856
[19]	Zhukovskiia Y F, Kotomina E A and Borstel G 2004 Vacuum 74 235
[20]	Hu Y L, Zhang W B, Deng Y H and Tang B Y 2008 Comput. Mater. Sci. 42 43

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

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

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 20

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	. [J]. 中国物理B, 2021, 30(4): 48101-.
[2]	M Esen, A T Tüzemen, M Ozdemir. Mobility of large clusters on a semiconductor surface: Kinetic Monte Carlo simulation results[J]. 中国物理B, 2016, 25(1): 13601-013601.
[3]	边亮, 舒远杰, 王新峰 . Sorption and permeation of gaseous molecules in amorphous and crystalline PPX C membranes: molecular dynamics and grand canonical Monte Carlo simulation studies[J]. 中国物理B, 2012, 21(7): 74208-074208.
[4]	卢向东, 李同保, 马艳. Broadening of Cr nanostructures in laser-focused atomic deposition[J]. 中国物理B, 2010, 19(12): 123201-123201.
[5]	杨宇. Influence of Pb adatom on adsorption of oxygen molecules on Pb(111) surface: a first-principles study[J]. 中国物理B, 2010, 19(10): 108201-108201.
[6]	雷雪玲. Theoretical study of small Mo clusters and molecular nitrogen adsorption on Mo clusters[J]. 中国物理B, 2010, 19(10): 107103-107103.
[7]	李迎春, 杨传路, 孙美玉, 李晓霞, 安义鹏, 王美山. Geometrical, energetic and electronic properties of Au_n–(C₃H₆O)_m complexes (n=3,5, m ≤ n): A density functional theory study[J]. 中国物理B, 2010, 19(8): 83602-083602.
[8]	马海林, 范多旺, 牛晓山. Preparation and NO₂-gas sensing property of individual β-Ga₂O₃ nanobelt[J]. 中国物理B, 2010, 19(7): 76102-076102.
[9]	李艳芳, 杨宇, 孙博, 宋红州, 卫英慧, 张平. Rotation of hydrogen molecules during the dissociative adsorption on the Mg(0001) surface: a first-principles study[J]. 中国物理B, 2010, 19(5): 58201-058201.
[10]	刘秀英, 王朝阳, 唐永建, 孙卫国, 吴卫东. Hydrogen storage in BC₃ composite single-walled nanotube:a combined density functional theory and Monte Carlo investigation[J]. 中国物理B, 2010, 19(3): 36103-036103.
[11]	柯见洪, 陈效双, 林振权. Analytical results for the cluster size distribution in controlled deposition processes[J]. 中国物理B, 2010, 19(2): 26802-026802.
[12]	窦卫东, 张寒洁, 鲍世宁. Scanning tunneling microscopy study of surface reconstruction induced by N adsorption on Cu (100) surface[J]. 中国物理B, 2010, 19(2): 26803-026803.
[13]	张海刚, 毛金海, 刘奇, 江楠, 周海涛, 郭海明, 时东霞, 高鸿钧. Manipulation and control of a single molecular rotor on Au (111) surface[J]. 中国物理B, 2010, 19(1): 18105-018105.
[14]	窦卫东, 张寒洁, 鲍世宁. Density functional theory calculations of tetracene on low index surfaces of copper crystal[J]. 中国物理B, 2009, 18(1): 344-348.
[15]	马尚义, 王绍青. Characterization of Ag adsorption on TiC(001) substrate: an ab initio study[J]. 中国物理B, 2008, 17(10): 3856-3866.