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通过第一性原理赝势平面波方法研究了氧在Nb(110)表面的吸附性质随覆盖度变化规律. O在Nb(110)表面最稳定吸附位是洞位,次稳定吸附位是长桥位. 在长桥位吸附时, O诱导Nb(110)表面功函数随覆盖度的增加而几乎线性增加；但当O在洞位吸附时, 与干净Nb表面相比, 覆盖度为0.75 ML和1.0 ML时功函数增加, 而覆盖度为0.25 ML和0.5 ML时功函数减小.通过对面平均电荷密度分布和偶极矩变化的讨论, 解释了由吸附导致功函数复杂变化的原因.通过对表面原子结构和态密度分析, 讨论了O在Nb表面吸附时引起表面原子结构变化以及O和Nb(110)表面原子的相互作用.The adsorption of atomic oxygen on the Nb (110) surface is systematically investigated through the first-principles method for oxygen coverage ranging from 0.25 to 1 monolayer (ML)．It is found that the hollow site is the most energetically favorable for the whole coverage range considered and that the long-bridge site takes the second place．The work function increases almost linearly with the increase of oxygen coverage for the long-bridge site adsorption, whereas for the hollow site adsorption the work function decreases when the coverage is 0.25 ML or 0.5 ML and increases when the coverage is 0.75 ML or 1 ML．Using the planar averaged charge density and the dipole moment change we can explain the complicated change of work function induced by atomic oxygen adsorption．In addition, the interaction between O and Nb is analyzed by the surface atomic structure and electronic density of states．
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Keywords:
- first-principles /
- Nb (110) surface /
- oxygen adsorption /
- work function
[1] Halbritter J 1987 Appl. Phys. A 43 1
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[6] Shang J X, Guan K, Wang F H 2010 J. Phys. Condens. Matters. 22 085004
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[8] Geng J, Tsakiropoulos P 2007 Intermetallics 15 382
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[23] Wen M, An B, Fukuyama S, Yokogawa K 2009 Surf. Sci. 603 216
[24] Kilimis D A, Lekka Ch E 2007 Mater. Sci. Eng. B 144 5
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[27] Bengtsson L 1999 Phys. Rev. B 59 12301
[28] Shein K, Shein I, Medvedeva N, Shalaeva E, Kuznetsov M, Ivanovskii A 2006 Phys. Met. Metallogr. 102 604
[29] James W E, Rudolph S, Herrick L J 1951 J. Appl. Phys. 22 424
[30] Leung T C, Kao C L, Su W S, Feng Y J, Chan C T 2003 Phys. Rev. B 68 195408
[31] Reuter K, Scheffler M 2004 J. Phys. Chem. B 108 14477
[32] Stampfl C, Scheffler M 1996 Phys. Rev. B 54 2868
[33] Ganduglia-Pirovano M V, Scheffler M 1999 Phys. Rev. B 59 15533
[34] Kiejna A, Lundqvist B I 2001 Phys. Rev. B 63 085405
[35] Zeng Z H, Deng H Q, Li W X, 2006 Acta Phys. Sin. 55 3157 (in Chinese) [曾振华, 邓辉球, 李微雪, 胡望宇 2006 物理学报 55 3157]
[36] Xu G G, Wu Q Y, Zhang J M, Chen Z G, Huang Z G 2009 Acta Phys. Sin. 58 1924 (in Chinese) [许桂贵, 吴青云, 张健敏, 陈志高, 黄志高 2009 {物理学报 58 1924]
[37] Michaelides A, Hu P, Lee M H, Alavi A, King D A 2003 Phys. Rev. Lett. 90 246103
[38] Hammer B, N?rskov J K, Bruce C, Gates H K 2000 Adv. Catal. 45 71
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[1] Halbritter J 1987 Appl. Phys. A 43 1
[2] Cao W H, Yu H F, Tian Y, Yu H W, Ren Y F, Chen G H, Zhao S P 2009 Chin. Phys. B 18 5044
[3] Grundner M, Halbritter J 1980 J. Appl. Phys. 51 397
[4] Chen Y, Shang J X, Zhang Y 2007 Phys. Rev. B 76 184204
[5] Chen Y, Shang J X, Zhang Y 2007 J. Phys. Condens. Matters. 18 016215
[6] Shang J X, Guan K, Wang F H 2010 J. Phys. Condens. Matters. 22 085004
[7] Liu S Y, Shang J X, Wang F H, Liu S Y, Zhang Y, Xu H B 2009 Phys. Rev. B 80 085414
[8] Geng J, Tsakiropoulos P 2007 Intermetallics 15 382
[9] Geng J, Tsakiropoulos P, Shao G 2006 Mater. Sci. Eng. A 441 26
[10] Liu G W 2010 Acta Phys. Sin. 59 0499 (in Chinese) [刘贵文 2010 物理学报 59 0499]
[11] Liu G W, Yang J 2010 Acta Phys. Sin. 59 4939 (in Chinese) [刘贵文, 杨杰 2006 物理学报 59 4939]
[12] Grundner M, Halbritter J 1984 Surf. Sci. 136 144
[13] Arfaoui I, Cousty J, Guillot C 2004 Surf. Sci. 557 119
[14] Arfaoui I, Cousty J, Safa H 2002 Phys. Rev. B 65 115413
[15] Matsui F, Fujikado M, Daimon H, Sell B, Fadley C, Kobayashi A 2006 Czech. J. Phys. 56 61
[16] Razinkin A, Shalaeva E, Kuznetsov M 2008 Bull. Russ. Acad. Sci. Phys. 72 1318
[17] Sürgers C, Schok M, Loneysen H 2001 Surf. Sci. 471 209
[18] Arfaoui I, Guillot C, Cousty J, Antoine C 2002 J. Appl. Phys. 91 9319
[19] Pantel R, Bujor M, Bardolle J 1977 Surf. Sci. 62 589
[20] Chocianowski P 1990 Vacuum 41 726
[21] Lindau I, Spicer W E 1974 J. Appl. Phys. 45 3720
[22] Franchy R, Bartke T U, Gassmann P 1996 Surf. Sci. 366 60
[23] Wen M, An B, Fukuyama S, Yokogawa K 2009 Surf. Sci. 603 216
[24] Kilimis D A, Lekka Ch E 2007 Mater. Sci. Eng. B 144 5
[25] Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169
[26] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[27] Bengtsson L 1999 Phys. Rev. B 59 12301
[28] Shein K, Shein I, Medvedeva N, Shalaeva E, Kuznetsov M, Ivanovskii A 2006 Phys. Met. Metallogr. 102 604
[29] James W E, Rudolph S, Herrick L J 1951 J. Appl. Phys. 22 424
[30] Leung T C, Kao C L, Su W S, Feng Y J, Chan C T 2003 Phys. Rev. B 68 195408
[31] Reuter K, Scheffler M 2004 J. Phys. Chem. B 108 14477
[32] Stampfl C, Scheffler M 1996 Phys. Rev. B 54 2868
[33] Ganduglia-Pirovano M V, Scheffler M 1999 Phys. Rev. B 59 15533
[34] Kiejna A, Lundqvist B I 2001 Phys. Rev. B 63 085405
[35] Zeng Z H, Deng H Q, Li W X, 2006 Acta Phys. Sin. 55 3157 (in Chinese) [曾振华, 邓辉球, 李微雪, 胡望宇 2006 物理学报 55 3157]
[36] Xu G G, Wu Q Y, Zhang J M, Chen Z G, Huang Z G 2009 Acta Phys. Sin. 58 1924 (in Chinese) [许桂贵, 吴青云, 张健敏, 陈志高, 黄志高 2009 {物理学报 58 1924]
[37] Michaelides A, Hu P, Lee M H, Alavi A, King D A 2003 Phys. Rev. Lett. 90 246103
[38] Hammer B, N?rskov J K, Bruce C, Gates H K 2000 Adv. Catal. 45 71
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