Interactions between fullerene (C60) and endohedral alkali atoms

Dunlap, Brett I.; Ballester, Jorge; Schmidt, P. W.

doi:10.1021/j100203a038

Cited by 100 publications

(54 citation statements)

References 12 publications

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“…The interpolated distance of 1.37 A agrees to numerical precision with the 1.36 A obtained in an earher LDF calculation [9] using the same methodology but a less sophisticated functional. Various theoretical methods give roughly this same displacement A 4-31G (host) and DZP (guest) Hartree-Fock calculation finds 1.297 A [12], an MNDO calculation finds 1.4 A [13], and a double-numerical basis-set LDF caicluation finds 1.5 A [14] for this equilibrium displacement.…”

Section: Introductionsupporting

confidence: 63%

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First-principles quantum mechanical characterization of structure and NLO properties of Li⁺@C 60

et al. 1995

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We present here our first-principles density functional theory (DFT) calculations of the potential energy and dipole moment function for Li+©C60. We also present the results for the equilibrium geometry, dipole moment and polarizability dispersion obtained from ab initio Hartree-Fock (HF) calculations. The calculated equilibrium position of Li inside the C60 cage agrees with other theoretical calculations. The dipole moments calculated by the DFT and HF calculations, while differeing from each other by almost a factor of two, are considerably smaller than a recent DFT result. The polarizabilty tensor calculated at \ = oo (static) and at ..\ = 1064 nm are very nearly isotropic, indicating little deformation of the spherically symmetric charge distribution of C60 . Quantitatively, the c values of the Li+©C60 complex are very close to the corresponding value for the C60 molecule.

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Section: Introductionsupporting

confidence: 63%

“…These fitting bases were both augmented with 0.25, 0.37, 0.70, 2.0 and 5.0 p and d exponents on C and 0.1, 0.3 and 0.9 p and d exponents on Li. This same set of exponents and contraction scheme were used in a local density functional (LDF) study of Li@C60 [9]. b.…”

Section: Introductionmentioning

confidence: 99%

First-principles quantum mechanical characterization of structure and NLO properties of Li⁺@C 60

et al. 1995

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“…This finding was further confirmed by Dunlap et al in 1992, which showed that the equilibrium position of Li + and Na + are displaced radially outward by 1.40 Å and 0.70 Å from the center of the cage of Li@C60 and Na@C60, while K + is located in the center of the cage of K@C60. 25 In other studies, interactions of Na atom and Na + ion with C60 molecule were investigated by Hartree−Fock theory, and possibilities of significant charge transfer from the metal to the C60 molecule and subsequent decrease in the HOMO−LUMO gaps of C60 were discovered. 26 Quantum chemical calculations of Li@C60…”

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confidence: 99%

Theoretical Insight for the Metal Insertion Pathway of Endohedral Alkali Metal Fullerenes

Malani

Zhang

2013

J. Phys. Chem. A

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We have investigated the mechanism of alkali metal incorporation into C60 fullerene by density functional theory (DFT) at the UB3LYP/6-31G* level of theory. Calculations were performed to study the insertion pathways of Li(+), Na(+), and K(+) through six- or five-membered rings of fullerene, and the computed energy barriers of metal ion insertion are compared with the available experimental data. Between the two possible insertion pathways, metal ion insertion through [2 + 2 + 2] ring opening of the six-membered ring is found to be more favored than the insertion through the ring opening of the five-membered ring. The size of the ring openings generated by the three metal ions is likely to be correlated with their ionic size, which shows the smallest opening for Li(+) and the largest for K(+) cation. The insertion energy barriers of the ions are found to be increased in the order of Li(+) < Na(+) < K(+) in line with the experimental results. The ring opening made by breaking of C-C bonds during the metal ion insertion in six- or five-membered rings can cause the ring to be rearranged and convert back into a closed fullerene cage to form a stable endohedral metal-fullerene complex.

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“…17 In this work, we considered the potassium ions to be encapsulated inside the inner CNT, because K + @C 60 is one of simplest endofullerenes. 46 Figure 2(a) shows the structure of the double-wall CNTs, for which both ends of the outer shell are opened and the core shell is extruded. Legoas et al 21,22 showed that the nano-oscillators are dynamically stable when the difference in radii between the inner and the outer nanotubes is ϳ3.4 Å.…”

Section: Resultsmentioning

confidence: 99%

Gigahertz actuator of multiwall carbon nanotube encapsulating metallic ions: molecular dynamics simulations

Kang

Hwang

2004

Journal of Applied Physics

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This paper demonstrates a gigahertz actuator based on multiwall carbon nanotubes (CNT) encapsulating metallic ions using classical molecular-dynamics simulations. Our results for a vacant CNT oscillator were in good agreement with the results obtained from previous experiments, theories, and simulations. Encapsulated potassium ions accelerated by an applied external electric field could initialize a gigahertz actuator composed of a 7K+@CNT oscillator, in which a CNT encapsulates seven potassium ions. The energetics and operation of a vacant CNT oscillator were similar to those of the 7K+@CNT oscillator except for the binding energies, the correlated collisions, and the mass increase caused by the encapsulated ions. Since the total mass of the 7K+@CNT oscillator was slightly higher than that of the vacant CNT oscillator, the frequency of the vacant CNT oscillator was slightly higher than the frequency of the 7K+@CNT oscillator. The correlated collisions between the ions or between the CNT and the ions slightly affected the oscillation dynamics, such as restoring force and frequency.

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Interactions between fullerene (C60) and endohedral alkali atoms

Cited by 100 publications

References 12 publications

First-principles quantum mechanical characterization of structure and NLO properties of Li⁺@C 60

First-principles quantum mechanical characterization of structure and NLO properties of Li⁺@C 60

Theoretical Insight for the Metal Insertion Pathway of Endohedral Alkali Metal Fullerenes

Gigahertz actuator of multiwall carbon nanotube encapsulating metallic ions: molecular dynamics simulations

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Interactions between fullerene (C60) and endohedral alkali atoms

Cited by 100 publications

References 12 publications

First-principles quantum mechanical characterization of structure and NLO properties of Li+@C 60

First-principles quantum mechanical characterization of structure and NLO properties of Li+@C 60

Theoretical Insight for the Metal Insertion Pathway of Endohedral Alkali Metal Fullerenes

Gigahertz actuator of multiwall carbon nanotube encapsulating metallic ions: molecular dynamics simulations

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Product

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First-principles quantum mechanical characterization of structure and NLO properties of Li⁺@C 60

First-principles quantum mechanical characterization of structure and NLO properties of Li⁺@C 60