CAS OpenIR  > 中科院上海应用物理研究所2004-2010年
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 PublicationJOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
Volume112Issue:31Pages:11779
AbstractEncapsulation 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 AreaInstruments & Instrumentation ; Nuclear Science & Technology ; Physics
Indexed BySCI
Language英语
Funding Project应物所项目组
WOS IDWOS:000258147200028
Citation statistics
Cited Times:21[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/7876
Collection中科院上海应用物理研究所2004-2010年
Corresponding AuthorZhao, 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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