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| Water clusters confined in nonpolar cavities by ab initio calculations | |
| Wang, L; Zhao, JJ; Fang, HP(方海平）; Zhao, JJ (reprint author), Dalian Univ Technol, Sch Phys & Optoelect Technol, State Key Lab Mat Modificat Laser Elect & Ion Bea, Dalian 116024, Peoples R China | |
| 2008 | |
| Source Publication | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| ISSN | 1932-7447 |
| Volume | 112Issue:31Pages:11779 |
| Abstract | Encapsulation of (H2O)(n) clusters (n = 1-22) in fullerene cages of different diameters (0.73-1.41 nm) has been investigated using gradient-corrected density functional theory. A linear relationship between cavity volume and maximum number of the encapsulated water molecules has been obtained. The interaction between water molecules and the fullerene wall was identified as physisorption with an adsorption energy of about 1.1 kcal/mol per molecule. The equilibrium configurations of small confined water clusters (n < 12) roughly resemble those of gas-phase clusters, whereas larger water clusters tend to adopt cage-like configurations when they are encapsulated in fullerene cages of sufficiently large diameter (i.e., > 1.4 nm). The dipole moments of water clusters in the confined phase are smaller than those in the gas phase due to the screening effect of the outer fullerene cage. These results might shed some light on the behavior of water clusters confined in the nonpolar cavities of biological interests. |
| Subject Area | Instruments & Instrumentation ; Nuclear Science & Technology ; Physics |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | 应物所项目组 |
| WOS ID | WOS:000258147200028 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.sinap.ac.cn/handle/331007/7876 |
| Collection | 中科院上海应用物理研究所2004-2010年 |
| Corresponding Author | Zhao, JJ (reprint author), Dalian Univ Technol, Sch Phys & Optoelect Technol, State Key Lab Mat Modificat Laser Elect & Ion Bea, Dalian 116024, Peoples R China |
| Recommended Citation GB/T 7714 | Wang, L,Zhao, JJ,Fang, HP,et al. Water clusters confined in nonpolar cavities by ab initio calculations[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2008,112(31):11779. |
| APA | Wang, L,Zhao, JJ,Fang, HP,&Zhao, JJ .(2008).Water clusters confined in nonpolar cavities by ab initio calculations.JOURNAL OF PHYSICAL CHEMISTRY C,112(31),11779. |
| MLA | Wang, L,et al."Water clusters confined in nonpolar cavities by ab initio calculations".JOURNAL OF PHYSICAL CHEMISTRY C 112.31(2008):11779. |
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