不同密度氢吸附金刚石(100)表面的微观结构

刘峰斌; 汪家道; 陈大融; 赵明; 何广平

doi:10.7498/aps.59.6556

摘要

利用基于广义梯度近似的密度泛函理论,计算了金刚石(100)表面不同氢吸附密度的平衡态几何结构和态密度.结果表明对于2×1构型,在平行和垂直表面两个方向上发生弛豫,而1×1构型仅在垂直表面方向上发生弛豫.另外,清洁2×1,2×1 ∶0.5H和1×1 ∶1.5H表面,带隙中存在空表面态;而对于1×1 ∶2H和2×1 ∶H两种表面结构,空表面态上移进入导带,带隙中不存在表面态.结合电荷密度分布,探讨了金刚石(100)不同构型和氢吸附密度表面的表面态诱发机理.

关键词:

氢吸附 /
金刚石 /
弛豫 /
表面态

Abstract

By means of density functional theory on the basis of generalized gradient approximation, the equilibrium geometries and electronic properties of different hydrogenated diamond (100) surfaces were calculated. The results indicate that in the case of 2×1 reconstruction structure, the relaxation occurs along directions parallel and vertical to the surface. However, the relaxation does not appear in the direction parallel to the surface in the case of 1×1 structure. In addition, for the clean surfaces with C(100)-2×1, C(100)-2×1 ∶0.5H and C(100)-1×1 ∶1.5H structures, empty surface states exist in their band gaps. But with regard to the C(100)-1×1 ∶2H and C(100)-2×1 ∶H surface structures, which are configurations with full hydrogen coverage, the empty surface states shift upwards into the conduction band. With the help of analysis of charge density distribution, the inducing mechanisms of surface states were investigated.

Keywords:

作者及机构信息

(1)北方工业大学机电工程学院,北京 100144; (2)清华大学摩擦学国家重点实验室,北京 100084

基金项目: 国家重点基础研究发展计划(批准号:2007CB707702)资助的课题.

Authors and contacts

(1)College of Mechanical and Electric Engineering, North China University of Technology, Beijing 100144, China; (2)State Key Laboratory of Tribology, Tsinghua University, Beijing 100084, China

参考文献

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[10]	Girard H A, Simon N, Ballutaud D, Rochefoucauld E L, Etcheberry A 2007 Diamond Relat. Mater. 16 888
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[15]	Bobrov K, Mayne A, Dujardin G 2001 Nature. 413 616
[16]	Hamza A V, Kubiak G D, Stulen R H 1990 Surf. Sci. 237 35
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[22]	Bobrov K, Mayne A, Comtet G, Dujardin G, Hellner L, Hoffman A 2003 Phys. Rev. B 68 195416-1
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施引文献

[1]	Wang L, Ouyang X P, Fan R Y, Zhang Z B, Pan H B, Liu L Y, Lü F X, Bu B A 2008 Chin. Phys. B 17 3644
[2]	Drory M D, Hutchinson J W 1994 Science 263 1753
[3]	Zhou L, Jia X P, Ma H A, Zheng Y J, Li Y T 2008 Chin. Phys. B 17 4665
[4]	Fang W, Jiang Z G, Liang J Q, Liang Z Z, Wang W B, Zheng N 2009 Acta Phys. Sin. 58 8033 (in Chinese) [方伟、姜志刚、梁静秋、梁中翥、王维彪、郑娜 2009 58 8033]
[5]	Yang Y N, Yan J F, Zhai C X, Zhang F C, Zhang W H, Zhang Z Y Acta Phys. Sin. (in Chinese) [杨彦宁、闫军锋、翟春雪、张富春、张威虎、张志勇 ](已接受)
[6]	Liu F B, Wang J D, Chen D R 2008 Acta Phys. Sin. 57 1171 (in Chinese) [刘峰斌、汪家道、陈大融 2008 57 1171]
[7]	Garrido A J, Heimbeck T, Stutzmann M 2005 Phys. Rev. B 71 245310
[8]	Kanai C, Watanabe K, Takakuwa Y 2001 Phys. Rev. B 63 235311
[9]	Liu F B, Wang J D, Liu B, Li X M, Chen D R 2007 Diamond Relat. Mater. 16 454
[10]	Girard H A, Simon N, Ballutaud D, Rochefoucauld E L, Etcheberry A 2007 Diamond Relat. Mater. 16 888
[11]	Loh K P, Xie X N, Lim Y H, Toe E J, Zheng J C, Ando T 2002 Surf. Sci. 505 93
[12]	Chu C J, D’Evelyn M P, Hauge R H, Margrave J L 1991 J. Appl. Phys. 70 1695
[13]	Liu F B, Wang J D, Chen D R, Yan D Y 2009 Chin. Phys. B 18 2041
[14]	Maier F, Ristein J, Ley L 2001 Phys. Rev. B 64 165411
[15]	Bobrov K, Mayne A, Dujardin G 2001 Nature. 413 616
[16]	Hamza A V, Kubiak G D, Stulen R H 1990 Surf. Sci. 237 35
[17]	Yang S H, Drabold D A, Adams J B 1993 Phys. Rev. B 48 5261
[18]	Zhang Z, Wensell M, Bernholc J 1995 Phys. Rev. B 51 5291
[19]	Pehrsson P E. Mercer T W. Chaney J A 2002 Surf. Sci. 497 13
[20]	Sque S J, Jones R, Briddon P R 2006 Phys. Rev. B 73 085313
[21]	Davidson B N, Pickett W E 1994 Phys. Rev. B 49 11253
[22]	Bobrov K, Mayne A, Comtet G, Dujardin G, Hellner L, Hoffman A 2003 Phys. Rev. B 68 195416-1
[23]	Kawarada H, Sasaki H, Sato A 1995 Phys. Rev. B 52 11351
[24]	Maier F, Riedel M, Mantel B, Ristein J, Ley L 2000 Phys. Rev. Lett. 85 3472
[25]	Nebel C E, Kato H, Rezek B, Shin D, Takeuchi D, Watanabe H, Yamamoto T 2006 Diamond Relat. Mater. 15 264
[26]	Rezek B, Watanabe H, Nebel C E 2006 Appl. Phys. Lett. 88 042110

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