Simulation of water cluster assembly on a graphite surface
文献类型：期刊论文
| 作者 | Lin, CS; Zhang, RQ; Lee, ST; Elstner, M; Frauenheim, T; Wan, LJ |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2005-07-28 |
| 卷号 | 109期号:29页码:14183-14188 |
| ISSN号 | 1520-6106 |
| DOI | 10.1021/jp0504591 |
| 英文摘要 | The assembly of small water clusters (H2O), n = 1-6, on a graphite surface is studied using a density functional tight-binding method complemented with an empirical van der Waals force correction, with confirmation using second-order Moller-Plesset perturbation theory. It is shown that the optimized geometry of the water hexamer may change its original structure to an isoenergy one when interacting with a graphite surface in some specific orientation, while the smaller water cluster will maintain its cyclic or linear configurations (for the water dimer). The binding energy of water clusters interacting with graphite is dependent on the number of water molecules that form hydrogen bonds, but is independent of the water cluster size. These physically adsorbed water clusters show little change in their IR peak position and leave an almost perfect graphite surface. |
| 语种 | 英语 |
| WOS记录号 | WOS:000230698100047 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/56987]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Zhang, RQ |
| 作者单位 | 1.City Univ Hong Kong, COSDAF, Hong Kong, Hong Kong, Peoples R China 2.City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China 3.Univ Gesamthsch Paderborn, Fachbereich Phys, D-33098 Paderborn, Germany 4.Chinese Acad Sci, Nano Sci & Techol Ctr, Beijing 100080, Peoples R China 5.Chinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Lin, CS,Zhang, RQ,Lee, ST,et al. Simulation of water cluster assembly on a graphite surface[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2005,109(29):14183-14188. |
| APA | Lin, CS,Zhang, RQ,Lee, ST,Elstner, M,Frauenheim, T,&Wan, LJ.(2005).Simulation of water cluster assembly on a graphite surface.JOURNAL OF PHYSICAL CHEMISTRY B,109(29),14183-14188. |
| MLA | Lin, CS,et al."Simulation of water cluster assembly on a graphite surface".JOURNAL OF PHYSICAL CHEMISTRY B 109.29(2005):14183-14188. |
入库方式： OAI收割
来源：化学研究所
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