2021
DOI: 10.1021/acs.jctc.1c00662
|View full text |Cite
|
Sign up to set email alerts
|

Encapsulation of a Water Molecule inside C60 Fullerene: The Impact of Confinement on Quantum Features

Abstract: We introduce an efficient quantum fully coupled computational scheme within the multiconfiguration time-dependent Hartree (MCTDH) approach to handle the otherwise extremely costly computations of translational–rotational–vibrational states and energies of light-molecule endofullenes. Quantum calculations on energy levels are reported for a water molecule inside C 60 fullerene by means of such a systematic approach that includes all nine degrees of freedom of H 2 O@… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
2
1

Citation Types

2
21
0

Year Published

2022
2022
2024
2024

Publication Types

Select...
7

Relationship

2
5

Authors

Journals

citations
Cited by 21 publications
(23 citation statements)
references
References 72 publications
2
21
0
Order By: Relevance
“…57,58 We also find that the O atom of the H 2 O molecule remains close to the C 60 center during the 300 K run, and that the molecule rotates easily as expected. 29,59 DQ is only Table 1 Vinet EOS parameters for the atom or molecule X, and data for the endofullerene X@C 60 computed at 300 K. V 0 , B 0 and B 0 0 are the volume, bulk modulus, and bulk modulus derivative published values for X in solid phase: He, 44 Ne, 45 Ar, 46 Kr, 47 Xe, 48 H 2 O, 49 CH 4 . 50 V 0 for He 6 and He 10 are the He value multiplied by the number of helium atoms.…”
Section: Structure and Stabilitymentioning
confidence: 99%
“…57,58 We also find that the O atom of the H 2 O molecule remains close to the C 60 center during the 300 K run, and that the molecule rotates easily as expected. 29,59 DQ is only Table 1 Vinet EOS parameters for the atom or molecule X, and data for the endofullerene X@C 60 computed at 300 K. V 0 , B 0 and B 0 0 are the volume, bulk modulus, and bulk modulus derivative published values for X in solid phase: He, 44 Ne, 45 Ar, 46 Kr, 47 Xe, 48 H 2 O, 49 CH 4 . 50 V 0 for He 6 and He 10 are the He value multiplied by the number of helium atoms.…”
Section: Structure and Stabilitymentioning
confidence: 99%
“…In our previous work, [44] the exact kinetic energy operator has been derived for a nanoconfined light‐heavy‐light molecule, such as the water, and thus the Hamiltonian operator of the fully coupled H 2 O@C 60 reads: H^=-22M2-22mnormalH12-22mnormalH22+Vboldq , with M=mO+2mH being the total mass of the H 2 O, boldq being the R,β,α,1,2,γ,φ,θ,χ coordinates, defined as R,β,α (trueR ) the spherical coordinates of the H 2 O mass center with respect the space‐fixed xyz coordinate system, the Radau 1,2,γ coordinates describe the water molecule, and the φ,θ,χ Euler angles. The potential operator is expressed as, V(boldq)=VH2O-C60(boldq)+VH2O(1,2,γ) , where the VH2O-C60 potential is generated as a sum over the H 2 O−C pairwise interactions, modeled with the H−C and O−C Lennard‐Jones (LJ) 12–6 potentials adjusted to DFT‐SAPT ab initio graphene‐water reported in Ref.…”
Section: Computational Details and Models Under Considerationmentioning
confidence: 93%
“…In our previous work, [44] the exact kinetic energy operator has been derived for a nanoconfined light-heavy-light molecule, such as the water, and thus the Hamiltonian operator of the fully coupled H 2 O@C 60 reads:…”
Section: Computational Details and Models Under Considerationmentioning
confidence: 99%
See 1 more Smart Citation
“…For HF@C 60 , bond elongation and a quenching of the vibrational frequency have been predicted. 32 Besides the electronic and vibrational states studied here, rotational coupling can lead to additional splittings; see, e.g., refs ( 33 39 ) for details.…”
Section: Introductionmentioning
confidence: 92%