An anomalous dipole–dipole arrangement of water molecules encapsulated into C60 dimer

Nomura, Kazuya; Okada, Susumu

doi:10.1016/j.cplett.2014.06.013

Cited by 5 publications

(3 citation statements)

References 32 publications

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“…Indeed, at very low temperatures, a pair of water molecules encapsulated in the C 60 dimer possess an unusual mutual arrangement which is the least stable arrangement because of the influence of the small electron density around the atoms associated with [2 + 2] cycloaddition. 25) This fact indicates that the energetics of the dipole moment of the encapsulated water molecule strongly depends on the fullerene size, cage symmetry, and mutual cage arrangement. However, the detailed energetics of water molecules inside various fullerenes is still uncertain, as is their screening capability of the static electric field.…”

Section: Introductionmentioning

confidence: 99%

Energetics of H₂O encapsulated in fullerenes under an electric field

Sorimachi¹,

Okada²

2016

Jpn. J. Appl. Phys.

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Based on first-principles total energy calculations, we analyze the dipole energy U = −d • E of a water molecule encapsulated in fullerene isomers from C 60 to C 80 , all of which satisfy the isolated pentagon rule. Our calculations show that the dipole energy exhibits unusual features not expected for an isolated water molecule in vacuum. The dipole energy depends sensitively on the electronic structure of fullerenes and their cage network topology when situated in an external electric field. We also demonstrate that the electrostatic potential inside the fullerene exhibits an anisotropic feature with respect to the applied field.

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Section: Introductionmentioning

confidence: 99%

Energetics of H₂O encapsulated in fullerenes under an electric field

Sorimachi¹,

Okada²

2016

Jpn. J. Appl. Phys.

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“…28 This H 2 O@C 60 dimer has not been studied spectroscopically yet. Theoretical investigation of this system has been limited to first-principles molecular dynamics simulations aimed at elucidating the relative arrangement of the two water dipoles, 29 leaving the issue of the coupled TR energy levels unexplored.…”

Section: Introductionmentioning

confidence: 99%

Electric-dipole-coupled H2O@C60 dimer: Translation-rotation eigenstates from twelve-dimensional quantum calculations

Felker

Bačić

2017

The Journal of Chemical Physics

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We report on variational solutions to the twelve-dimensional (12D) Schrödinger equation appertaining to the translation-rotation (TR) eigenstates of HO@C dimer, associated with the quantized "rattling" motions of the two encapsulated HO molecules. Both HO and C moieties are treated as rigid and the cage-cage geometry is taken to be fixed. We consider the TR eigenstates of HO@C monomers in the dimer to be coupled by the electric dipole-dipole interaction between water moieties and develop expressions for computing the matrix elements of that interaction in a dimer basis composed of products of monomer 6D TR eigenstates reported by us recently [P. M. Felker and Z. Bačić, J. Chem. Phys. 144, 201101 (2016)]. We use these expressions to compute TR Hamiltonian matrices of HO@C dimer for two values of the water dipole moment and for various dimer geometries. 12D TR eigenstates of the dimer are then obtained by filter diagonalization. The results reveal two classes of eigenstates, distinguished by the leading order (first or second) at which dipole-dipole coupling contributes to them. The two types of eigenstates differ in the general magnitude of their dipole-induced energy shifts and in the dependence of those shifts on the value of the water dipole moment and on the distance between the HO@C monomers. The dimer results are also found to be markedly insensitive to any change in the orientations of the C cages. Finally, the results lend some support for the interpretation that electric dipole-dipole coupling is at least partially responsible for the apparent reduced-symmetry environment experienced by HO in the powder samples of HO@C [K. S. K. Goh et al., Phys. Chem. Chem. Phys. 16, 21330 (2014)], but only if the water dipole is taken to have a magnitude close to that of free water. The methodology developed in the paper is transferable directly to the calculation of TR eigenstates of larger HO@C assemblies, that will be required for more extensive modeling of crystalline HO@C.

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“…17,18 Another issue is the structure stability of capped fullerene, which are also widely studied. [19][20][21] Based on these studies, building a T-type CNTs imbedded a fullerene is feasible.…”

Section: Introductionsmentioning

confidence: 99%