搜索

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

SrTiO3(001)表面上Au和N原子相互作用的第一性原理研究

房丽敏

SrTiO3(001)表面上Au和N原子相互作用的第一性原理研究

房丽敏
PDF
导出引用
  • 采用基于密度泛函理论的第一性原理平面波赝势方法研究了SrTiO3(001)表面上Au和N原子间相互作用的微观机理.通过比较分析N置换表面层O原子前后SrTiO3(001)表面吸附Au原子体系的相关能量和电子结构,发现SrTiO3(001)表面吸附Au原子和N替代表面层O原子的置换过程二者之间存在明显的"协同效应",即N原子置换SrTiO3(001)表面层O原子的过程增强了相应表面吸附Au原子的稳定性,而SrTiO
    [1]

    Wang P Y, Yang C, Li L C, Li Y R 2008 Acta Phys. Sin. 57 2340 (in Chinese) [王佩怡、杨 春、李来才、李言荣 2008物理学报 57 2340]

    [2]

    Wu X W, Li X J 2008 Acta Phys. Sin. 57 5500 (in Chinese) [吴雪炜、刘晓峻 2008物理学报 57 5500]

    [3]

    Xu X F, Shao X H 2009 Acta Phys. Sin. 58 1908 (in Chinese) [徐新发、邵晓红2009物理学报 58 1908]

    [4]

    Zhang R Z, Wang C L, Li J C, Mei L M 2009 Acta Phys. Sin. 58 7162 (in Chinese) [张睿智、王春雷、李吉超、梅良模 2009物理学报 58 7162]

    [5]

    Merkle R, Maier J 2008 Angew. Chem. Int. Ed. 47 3874

    [6]

    Souza R A D 2009 Phys. Chem. Chem. Phys. 11 9939

    [7]

    Wagner T, Somorjai G A 1980 Nature 285 55

    [8]

    Benthem K V, Elsasser C 2001 J. Appl. Phys. 90 6156

    [9]

    Wang J S, Yin S, Komatsu M, Zhang Q W, Saito F, Sato T 2004 Appl. Catal. B 52 11

    [10]

    Mi Y Y, Wang S J, Chai J W, Pan J S, Huan C H A, Feng Y P, Ong C K 2006 Appl. Phys. Lett. 89 231922

    [11]

    Liu C M, Zu X T, W. L. Zhou W L 2007 J. Phys D: Appl. Phys. 40 7318

    [12]

    Marozau I, Shkabko A, Dinescu G, Döeli M, Lippert T, Logvinovich D, Mallepell M, Schneider C W, Weidenkaff A, Wokaun A 2009 Appl. Surf. Sci. 255 5252

    [13]

    Baniecki J D, Ishii M, Kurihara K, Yamanaka K, Yano T, Shinozaki K 2008 Phys. Rev. B 78 195415

    [14]

    Lin F, Wang S, Zheng F, Zhou G, Wu J, Gu B L, Duan W. 2009 Phys. Rev. B 79 035311

    [15]

    Lin F, Zheng F W, Ouyang F P 2009 Acta Phys. Sin. 58 S193 (in Chinese) [林 峰、郑法伟、欧阳方平2009物理学报 58 S193]

    [16]

    Li Q, Fang G H, Xiong W P, Zhang Y 2010 Acta Phys. Sin. 59 4170 (in Chinese) [李 琦、范广涵、熊伟平、章 勇 2010 物理学报 59 4170]

    [17]

    Gao P, Wu J, Liu Q J, Zhou W F 2010 Chin. Phys. B 19 087103.

    [18]

    Zhang X J, Gao P, Liu Q J 2010 Acta Phys. Sin. 59 4930 (in Chinese) [张学军、高 攀、柳清菊 2010 物理学报 59 4930]

    [19]

    Graciani J, Nambu A, Evans J, Rodriguez J A, Sanz J F 2008 J. Am. Chem. Soc. 130 12056.

    [20]

    Payne M C, Teter M P, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045.

    [21]

    Perdew J P 1991 Physica B 172 1

    [22]

    Perdew J P, Wang Y 1992 Phys. Rev. B 46 12947

    [23]

    Langreth D C, Perdew J P 1980 Phys. Rev. B 21 5469

    [24]

    Perdew J P, Wang Y 1986 Phys. Rev. B 33 8800

    [25]

    Vanderbilt D 1990 Phys. Rev. B 41 7892

    [26]

    Lin J S, Qteish A, Payne M C, Heine V 1993 Phys. Rev. B 47 4174

    [27]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

    [28]

    Teter M P, Payne P C, Allan D C 1989 Phys. Rev. B 40 12255

    [29]

    Pulay P 1969 Mol. Phys. 17 197

    [30]

    Heifets E, Eglitis R I, Kotomin E A, Maier J, Borstel G 2001 Phys. Rev. B 64 235417

    [31]

    Goniakowski J 1998 Phys. Rev. B 58 1189

    [32]

    Asthagiri A, Sholl D S 2002 J. Chem. Phys. 116 9914

    [33]

    Winkler B, Pickard C J, Segall M D, Milman V 2001 Phys. Rev. B 63 214103

    [34]

    Yang Z, Wu R, Zhang Q, Goodman D W 2002 Phys. Rev. B 65 155407

    [35]

    Chrétien S, Metiu H 2007 J. Chem. Phys. 127 244708

    [36]

    Frondelius P, H?kkinen H, Honkala K 2007 New J. Phys. 9 399

    [37]

    Shkabko A, Aguirre M H, Marozau I, Lippert T, Weidenkaff A 2009 Appl. Phys. Lett. 94 212102

  • [1]

    Wang P Y, Yang C, Li L C, Li Y R 2008 Acta Phys. Sin. 57 2340 (in Chinese) [王佩怡、杨 春、李来才、李言荣 2008物理学报 57 2340]

    [2]

    Wu X W, Li X J 2008 Acta Phys. Sin. 57 5500 (in Chinese) [吴雪炜、刘晓峻 2008物理学报 57 5500]

    [3]

    Xu X F, Shao X H 2009 Acta Phys. Sin. 58 1908 (in Chinese) [徐新发、邵晓红2009物理学报 58 1908]

    [4]

    Zhang R Z, Wang C L, Li J C, Mei L M 2009 Acta Phys. Sin. 58 7162 (in Chinese) [张睿智、王春雷、李吉超、梅良模 2009物理学报 58 7162]

    [5]

    Merkle R, Maier J 2008 Angew. Chem. Int. Ed. 47 3874

    [6]

    Souza R A D 2009 Phys. Chem. Chem. Phys. 11 9939

    [7]

    Wagner T, Somorjai G A 1980 Nature 285 55

    [8]

    Benthem K V, Elsasser C 2001 J. Appl. Phys. 90 6156

    [9]

    Wang J S, Yin S, Komatsu M, Zhang Q W, Saito F, Sato T 2004 Appl. Catal. B 52 11

    [10]

    Mi Y Y, Wang S J, Chai J W, Pan J S, Huan C H A, Feng Y P, Ong C K 2006 Appl. Phys. Lett. 89 231922

    [11]

    Liu C M, Zu X T, W. L. Zhou W L 2007 J. Phys D: Appl. Phys. 40 7318

    [12]

    Marozau I, Shkabko A, Dinescu G, Döeli M, Lippert T, Logvinovich D, Mallepell M, Schneider C W, Weidenkaff A, Wokaun A 2009 Appl. Surf. Sci. 255 5252

    [13]

    Baniecki J D, Ishii M, Kurihara K, Yamanaka K, Yano T, Shinozaki K 2008 Phys. Rev. B 78 195415

    [14]

    Lin F, Wang S, Zheng F, Zhou G, Wu J, Gu B L, Duan W. 2009 Phys. Rev. B 79 035311

    [15]

    Lin F, Zheng F W, Ouyang F P 2009 Acta Phys. Sin. 58 S193 (in Chinese) [林 峰、郑法伟、欧阳方平2009物理学报 58 S193]

    [16]

    Li Q, Fang G H, Xiong W P, Zhang Y 2010 Acta Phys. Sin. 59 4170 (in Chinese) [李 琦、范广涵、熊伟平、章 勇 2010 物理学报 59 4170]

    [17]

    Gao P, Wu J, Liu Q J, Zhou W F 2010 Chin. Phys. B 19 087103.

    [18]

    Zhang X J, Gao P, Liu Q J 2010 Acta Phys. Sin. 59 4930 (in Chinese) [张学军、高 攀、柳清菊 2010 物理学报 59 4930]

    [19]

    Graciani J, Nambu A, Evans J, Rodriguez J A, Sanz J F 2008 J. Am. Chem. Soc. 130 12056.

    [20]

    Payne M C, Teter M P, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045.

    [21]

    Perdew J P 1991 Physica B 172 1

    [22]

    Perdew J P, Wang Y 1992 Phys. Rev. B 46 12947

    [23]

    Langreth D C, Perdew J P 1980 Phys. Rev. B 21 5469

    [24]

    Perdew J P, Wang Y 1986 Phys. Rev. B 33 8800

    [25]

    Vanderbilt D 1990 Phys. Rev. B 41 7892

    [26]

    Lin J S, Qteish A, Payne M C, Heine V 1993 Phys. Rev. B 47 4174

    [27]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

    [28]

    Teter M P, Payne P C, Allan D C 1989 Phys. Rev. B 40 12255

    [29]

    Pulay P 1969 Mol. Phys. 17 197

    [30]

    Heifets E, Eglitis R I, Kotomin E A, Maier J, Borstel G 2001 Phys. Rev. B 64 235417

    [31]

    Goniakowski J 1998 Phys. Rev. B 58 1189

    [32]

    Asthagiri A, Sholl D S 2002 J. Chem. Phys. 116 9914

    [33]

    Winkler B, Pickard C J, Segall M D, Milman V 2001 Phys. Rev. B 63 214103

    [34]

    Yang Z, Wu R, Zhang Q, Goodman D W 2002 Phys. Rev. B 65 155407

    [35]

    Chrétien S, Metiu H 2007 J. Chem. Phys. 127 244708

    [36]

    Frondelius P, H?kkinen H, Honkala K 2007 New J. Phys. 9 399

    [37]

    Shkabko A, Aguirre M H, Marozau I, Lippert T, Weidenkaff A 2009 Appl. Phys. Lett. 94 212102

  • 引用本文:
    Citation:
计量
  • 文章访问数:  4272
  • PDF下载量:  624
  • 被引次数: 0
出版历程
  • 收稿日期:  2010-07-01
  • 修回日期:  2010-08-24
  • 刊出日期:  2011-05-15

SrTiO3(001)表面上Au和N原子相互作用的第一性原理研究

  • 1. 广东第二师范学院物理系,广州 510303

摘要: 采用基于密度泛函理论的第一性原理平面波赝势方法研究了SrTiO3(001)表面上Au和N原子间相互作用的微观机理.通过比较分析N置换表面层O原子前后SrTiO3(001)表面吸附Au原子体系的相关能量和电子结构,发现SrTiO3(001)表面吸附Au原子和N替代表面层O原子的置换过程二者之间存在明显的"协同效应",即N原子置换SrTiO3(001)表面层O原子的过程增强了相应表面吸附Au原子的稳定性,而SrTiO

English Abstract

参考文献 (37)

目录

    /

    返回文章
    返回