Comparative investigation of polyhedral water cages of (H2O)n (n=20, 24, and 28) encaging CH4 and SF6 as guest molecules
DC Field | Value | Language |
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dc.contributor.author | Park, Sung Soo | - |
dc.contributor.author | Lee, Sanghun | - |
dc.contributor.author | Won, Yong Sun | - |
dc.contributor.author | Ahn, Young Ju | - |
dc.date.available | 2020-02-28T16:42:49Z | - |
dc.date.created | 2020-02-06 | - |
dc.date.issued | 2014-09-30 | - |
dc.identifier.issn | 0301-0104 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/12280 | - |
dc.description.abstract | Endohedral complexes of X@( H2O)n (n = 20, 24, and 28) fused with guest molecules (X = CH4 and SF6) are computationally analyzed with respect to geometric and energetics by use of B3LYP, B3LYP-D, and M062X methods with 6-311++G(d, p) and cc-PVQZ basis sets. The interaction energies (IEs) of the endohedral CH4@(H2O) n and SF6@(H2O) n complexes represent a clear preference for the latter forms, except for X@(H2O)(20); the SF6@(H2O)(20) is less stable than the CH4@(H2O)(20), unlike the larger complexes, X@(H2O)(24) and X@(H2O)(28). Based on the relative stability of the SF6 guest molecule in larger cages which is consistent with experimental Raman findings, possible structures of SF6@(H2O) n are examined. Our study, in which B3LYP-D and M06-2X methods were employed to elucidate the non-bonding characteristics properly, proposes that CH4 and SF6 molecules exist stably in (H2O) n without noticeable destruction of the cages. However, the X@(H2O)(20) complex expands considerably upon the insertion of the guest molecule in the cage. (C) 2014 Elsevier B.V. All rights reserved. | - |
dc.language | 영어 | - |
dc.language.iso | en | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.relation.isPartOf | CHEMICAL PHYSICS | - |
dc.subject | GAS HYDRATE | - |
dc.subject | ELECTRON-AFFINITIES | - |
dc.subject | SULFUR-HEXAFLUORIDE | - |
dc.subject | BASIS-SETS | - |
dc.subject | ENERGY | - |
dc.subject | CLUSTERS | - |
dc.subject | THERMOCHEMISTRY | - |
dc.subject | STABILIZATION | - |
dc.subject | TRANSITION | - |
dc.subject | PRINCIPLES | - |
dc.title | Comparative investigation of polyhedral water cages of (H2O)n (n=20, 24, and 28) encaging CH4 and SF6 as guest molecules | - |
dc.type | Article | - |
dc.type.rims | ART | - |
dc.description.journalClass | 1 | - |
dc.identifier.wosid | 000343094900018 | - |
dc.identifier.doi | 10.1016/j.chemphys.2014.07.017 | - |
dc.identifier.bibliographicCitation | CHEMICAL PHYSICS, v.441, pp.128 - 136 | - |
dc.identifier.scopusid | 2-s2.0-84907371670 | - |
dc.citation.endPage | 136 | - |
dc.citation.startPage | 128 | - |
dc.citation.title | CHEMICAL PHYSICS | - |
dc.citation.volume | 441 | - |
dc.contributor.affiliatedAuthor | Lee, Sanghun | - |
dc.type.docType | Article | - |
dc.subject.keywordAuthor | Polyhedral water cage | - |
dc.subject.keywordAuthor | Non-bonding interaction | - |
dc.subject.keywordAuthor | DFT calculation | - |
dc.subject.keywordPlus | GAS HYDRATE | - |
dc.subject.keywordPlus | ELECTRON-AFFINITIES | - |
dc.subject.keywordPlus | SULFUR-HEXAFLUORIDE | - |
dc.subject.keywordPlus | BASIS-SETS | - |
dc.subject.keywordPlus | ENERGY | - |
dc.subject.keywordPlus | CLUSTERS | - |
dc.subject.keywordPlus | THERMOCHEMISTRY | - |
dc.subject.keywordPlus | STABILIZATION | - |
dc.subject.keywordPlus | TRANSITION | - |
dc.subject.keywordPlus | PRINCIPLES | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Physics, Atomic, Molecular & Chemical | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
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