Theoretical study of water adsorption on the Ge(100) surface
文献类型：期刊论文
| 作者 | Cho, JH ; Kleinman, L ; Jin, KJ ; Kim, KS |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2002 |
| 卷号 | 66期号:11 |
| 关键词 | ELECTRON-ENERGY-LOSS X-1 SURFACE SILICON SI(100) H2O PSEUDOPOTENTIALS DISSOCIATION SPECTROSCOPY OXIDATION CHEMISTRY |
| ISSN号 | 1098-0121 |
| 通讯作者 | Cho, JH (reprint author), Univ Texas, Dept Phys, Austin, TX 78712 USA. |
| 中文摘要 | We present first-principles density-functional calculations for the adsorption of water on the Ge(100) surface. The dissociation of water molecules into OH and H species is energetically favored over the molecular adsorption, where O forms a bond to the down atom of the Ge dimer, similar to the case of Si(100). However, on Ge(100) the energy barrier for water dissociation is calculated to be similar to0.49 eV, which is significantly larger than our previous value (0.15 eV) on Si(100). Since the molecular adsorption on Ge(100) has a relatively smaller adsorption energy of 0.33 eV compared to that (0.57 eV) on Si(100), adsorbed water molecules on Ge(100) prefer desorption rather than dissociation upon being thermally activated. This result provides an explanation for the experimental observations on Ge(100), where water does not stick easily at room temperature. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-23 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/45663]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Cho, JH,Kleinman, L,Jin, KJ,et al. Theoretical study of water adsorption on the Ge(100) surface[J]. PHYSICAL REVIEW B,2002,66(11). |
| APA | Cho, JH,Kleinman, L,Jin, KJ,&Kim, KS.(2002).Theoretical study of water adsorption on the Ge(100) surface.PHYSICAL REVIEW B,66(11). |
| MLA | Cho, JH,et al."Theoretical study of water adsorption on the Ge(100) surface".PHYSICAL REVIEW B 66.11(2002). |
入库方式： OAI收割
来源：物理研究所
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