Hydrogen abstraction from a diamond(111) surface in a uniform electric field

SURFACE SCIENCE

卷:429

Article

Ricca, A ; Bauschlicher, CW ; Kang, JK ; Musgrave, CB

关键词: C;    clusters;    density functional theory;    field effect;    H;    low index single crystal;   

DOI  :  10.1016/S0039-6028(99)00377-5

来源: Elsevier

【 摘 要 】

Bond breaking in a strong electric field is shown to arise from a crossing of the ionic and covalent asymptotes. The specific example of hydrogen abstraction from a diamond(111) surface is studied using a cluster model. The addition of nearby atoms in both the parallel and perpendicular direction to the electric field are found to have an effect. It is also shown that the barrier is not solely related to the position of the ionic and covalent asymptotes. (C) 1999 Elsevier Science B.V. All rights reserved.

【 授权许可】

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