Proton dynamics in a single H2O confined in a Buckyball.
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| Title: | Proton dynamics in a single H2O confined in a Buckyball. |
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| Authors: | Nemirovsky, D.1 (AUTHOR), Finkelstein, Y.1,2 (AUTHOR) Finklfam@gmail.com, Moreh, R.3 (AUTHOR) |
| Source: | Vibrational Spectroscopy. Sep2021, Vol. 116, pN.PAG-N.PAG. 1p. |
| Subjects: | Inelastic neutron scattering, Nuclear energy, Vibrational spectra, Frequency spectra, Density functional theory, Hydrogen bonding, Kinetic energy |
| Abstract: | [Display omitted] • The Normal Mode Analysis (NMA) of C- 60 and H 2 O in H 2 O@C 60 has been performed using DFT. • The internal frequencies of isolated H 2 O are altered by less than 1% when inserted into the C 60 fullerene. • The ZPKe(H) of the hydrogen bonds free encapsulated H 2 O assumes a value which resemble that of ice. • In contrast to anomalous Ke(H) values reported by DINS for other H 2 O confining systems, H 2 O@C 60 does not reveal a confinement effect on Ke(H). Using a density functional theory approach with the B3LYP and PBE0 functionals and the 6-G31(d,p) basic set, we simulate the partial vibrational spectra of isolated H 2 O and C 60 molecules, of a periodic H 2 O structure (ice XI) and of a single H 2 O molecule encaged in a buckyball (H 2 O@C 60). A very significant result of the H 2 O@C 60 calculation is that the C-atoms of the hosting fullerene lattice (which for pure C 60 are subjected to a vibrational frequency spectrum that terminates at ∼ 1600 cm−1) were found to participate in the high frequency modes at ∼ 3800 cm−1 of the H 2 O guest, indicating a coupling between the modes of the two sub systems. The effect of temperature between 5 and 300 K on the atomic kinetic energies, Ke(X) (X = C,O,H) were also deduced. The calculated Ke(C) in C 60 using B3LYP was found to be in better agreement with experiment than that of PBE0. Surprisingly, the zero point Ke(H) in the hydrogen bonds (HBs) free H 2 O@C 60 , as well as its T-dependence, were found to be nearly the same as those of the HBs containing condensed bulks of H 2 O, namely ice and liquid water. This result is at variance with that of other H 2 O confining systems measured using deep inelastic neutron scattering, where anomalous Ke(H) values were generically observed. An attempt to understand this behavior is made in view of the observed coupling between the caged H 2 O modes and those of the C 60 host. [ABSTRACT FROM AUTHOR] |
| Copyright of Vibrational Spectroscopy is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 152630220 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Proton dynamics in a single H2O confined in a Buckyball. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Nemirovsky%2C+D%2E%22">Nemirovsky, D.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Finkelstein%2C+Y%2E%22">Finkelstein, Y.</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> Finklfam@gmail.com</i><br /><searchLink fieldCode="AR" term="%22Moreh%2C+R%2E%22">Moreh, R.</searchLink><relatesTo>3</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Vibrational+Spectroscopy%22">Vibrational Spectroscopy</searchLink>. Sep2021, Vol. 116, pN.PAG-N.PAG. 1p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Inelastic+neutron+scattering%22">Inelastic neutron scattering</searchLink><br /><searchLink fieldCode="DE" term="%22Nuclear+energy%22">Nuclear energy</searchLink><br /><searchLink fieldCode="DE" term="%22Vibrational+spectra%22">Vibrational spectra</searchLink><br /><searchLink fieldCode="DE" term="%22Frequency+spectra%22">Frequency spectra</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+bonding%22">Hydrogen bonding</searchLink><br /><searchLink fieldCode="DE" term="%22Kinetic+energy%22">Kinetic energy</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: [Display omitted] • The Normal Mode Analysis (NMA) of C- 60 and H 2 O in H 2 O@C 60 has been performed using DFT. • The internal frequencies of isolated H 2 O are altered by less than 1% when inserted into the C 60 fullerene. • The ZPKe(H) of the hydrogen bonds free encapsulated H 2 O assumes a value which resemble that of ice. • In contrast to anomalous Ke(H) values reported by DINS for other H 2 O confining systems, H 2 O@C 60 does not reveal a confinement effect on Ke(H). Using a density functional theory approach with the B3LYP and PBE0 functionals and the 6-G31(d,p) basic set, we simulate the partial vibrational spectra of isolated H 2 O and C 60 molecules, of a periodic H 2 O structure (ice XI) and of a single H 2 O molecule encaged in a buckyball (H 2 O@C 60). A very significant result of the H 2 O@C 60 calculation is that the C-atoms of the hosting fullerene lattice (which for pure C 60 are subjected to a vibrational frequency spectrum that terminates at ∼ 1600 cm−1) were found to participate in the high frequency modes at ∼ 3800 cm−1 of the H 2 O guest, indicating a coupling between the modes of the two sub systems. The effect of temperature between 5 and 300 K on the atomic kinetic energies, Ke(X) (X = C,O,H) were also deduced. The calculated Ke(C) in C 60 using B3LYP was found to be in better agreement with experiment than that of PBE0. Surprisingly, the zero point Ke(H) in the hydrogen bonds (HBs) free H 2 O@C 60 , as well as its T-dependence, were found to be nearly the same as those of the HBs containing condensed bulks of H 2 O, namely ice and liquid water. This result is at variance with that of other H 2 O confining systems measured using deep inelastic neutron scattering, where anomalous Ke(H) values were generically observed. An attempt to understand this behavior is made in view of the observed coupling between the caged H 2 O modes and those of the C 60 host. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Vibrational Spectroscopy is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.vibspec.2021.103287 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 1 StartPage: N.PAG Subjects: – SubjectFull: Inelastic neutron scattering Type: general – SubjectFull: Nuclear energy Type: general – SubjectFull: Vibrational spectra Type: general – SubjectFull: Frequency spectra Type: general – SubjectFull: Density functional theory Type: general – SubjectFull: Hydrogen bonding Type: general – SubjectFull: Kinetic energy Type: general Titles: – TitleFull: Proton dynamics in a single H2O confined in a Buckyball. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Nemirovsky, D. – PersonEntity: Name: NameFull: Finkelstein, Y. – PersonEntity: Name: NameFull: Moreh, R. IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 09 Text: Sep2021 Type: published Y: 2021 Identifiers: – Type: issn-print Value: 09242031 Numbering: – Type: volume Value: 116 Titles: – TitleFull: Vibrational Spectroscopy Type: main |
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