Large variation of vacancy formation energies in the surface of crystalline ice
文献类型：期刊论文
| 作者 | Watkins, M ; Pan, D ; Wang, EG ; Michaelides, A ; VandeVondele, J ; Slater, B |
| 刊名 | NATURE MATERIALS
 |
| 出版日期 | 2011 |
| 卷号 | 10期号:10页码:794 |
| 关键词 | WATER PSEUDOPOTENTIALS ADSORPTION GASES STEPS LAYER H2O |
| ISSN号 | 1476-1122 |
| 通讯作者 | Watkins, M: UCL, Dept Chem, Christopher Ingold Bldg,20 Gordon St, London WC1H 0AJ, England. |
| 中文摘要 | Resolving the atomic structure of the surface of ice particles within clouds, over the temperature range encountered in the atmosphere and relevant to understanding heterogeneous catalysis on ice, remains an experimental challenge. By using first-principles calculations, we show that the surface of crystalline ice exhibits a remarkable variance in vacancy formation energies, akin to an amorphous material. We find vacancy formation energies as low as similar to 0.1-0.2 eV, which leads to a higher than expected vacancy concentration. Because a vacancy's reactivity correlates with its formation energy, ice particles may be more reactive than previously thought. We also show that vacancies significantly reduce the formation energy of neighbouring vacancies, thus facilitating pitting and contributing to pre-melting and quasi-liquid layer formation. These surface properties arise from proton disorder and the relaxation of geometric constraints, which suggests that other frustrated materials may possess unusual surface characteristics. |
| 收录类别 | SCI |
| 资助信息 | EPSRC [EP/F067496]; A Quickstep Forward: Development of the CP2K/Quickstep Code and Application to Ice Transport Processes [EP/F011652/1]; NSFC; Thomas Young Centre; EURYI; European Research Council; London Centre for Nanotechnology; UCL |
| 语种 | 英语 |
| 公开日期 | 2013-09-18 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/40648]  |
| 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 | Watkins, M,Pan, D,Wang, EG,et al. Large variation of vacancy formation energies in the surface of crystalline ice[J]. NATURE MATERIALS,2011,10(10):794. |
| APA | Watkins, M,Pan, D,Wang, EG,Michaelides, A,VandeVondele, J,&Slater, B.(2011).Large variation of vacancy formation energies in the surface of crystalline ice.NATURE MATERIALS,10(10),794. |
| MLA | Watkins, M,et al."Large variation of vacancy formation energies in the surface of crystalline ice".NATURE MATERIALS 10.10(2011):794. |
入库方式： OAI收割
来源：物理研究所
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