Simulations of Xe@C<sub>60</sub> collisions with graphitic films

Albert, Victor V.; Sabin, John R.; Harris, Frank E.

doi:10.1002/qua.21836

Int J of Quantum Chemistry

2008

DOI: 10.1002/qua.21836

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Simulations of Xe@C₆₀ collisions with graphitic films

Victor V. Albert

John R. Sabin

Frank E. Harris

Abstract: ABSTRACT:Collisions between Xe@C 60 and sheets of graphite of various dimensions were simulated. A Tersoff many-body potential modeled the interactions between carbon atoms and a Lennard-Jones potential simulated the xenon-carbon interactions. The simulations were compared to experiment and with simulations which implemented other potentials. The results indicate that a relatively small graphite film can be an accurate approximation for a nearly infinite sheet of graphite.

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2023

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Exploring the parameter space of an endohedral atom in a cylindrical cavity

Panchagnula,

Thom

2023

The Journal of Chemical Physics

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Endohedral fullerenes, or endofullerenes, are chemical systems of fullerene cages encapsulating single atoms or small molecules. These species provide an interesting challenge of Potential Energy Surface determination as examples of non-covalently bonded, bound systems. While the majority of studies focus on C60 as the encapsulating cage, introducing some anisotropy by using a different fullerene, e.g., C70 can unveil a double well potential along the unique axis. By approximating the potential as a pairwise Lennard-Jones (LJ) summation over the fixed C cage atoms, the parameter space of the Hamiltonian includes three tunable variables: (M, ɛ, σ) representing the mass of the trapped species, the LJ energy, and length scales respectively. Fixing the mass and allowing the others to vary can imitate the potentials of endohedral species trapped in more elongated fullerenes. We choose to explore the LJ parameter space of an endohedral atom in C70 with ɛ ∈ [20, 150 cm−1], and σ ∈ [2.85, 3.05 Å]. As the barrier height and positions of these wells vary between [1, 264 cm−1] and [0.35, 0.85 Å] respectively, using a 3D direct product basis of 1D harmonic oscillator (HO) wavefunctions centred at the origin where there is a local maximum is unphysical. Instead we propose the use of a non-orthogonal basis set, using 1D HO wavefunctions centred in each minimum and compare this to other choices. The ground state energy of the X@C70 is tracked across the LJ parameter space, along with its corresponding nuclear translational wavefunctions. A classification of the wavefunction characteristics, namely the prolateness and “peanut-likeness” based on its statistical moments is also proposed. Excited states of longer fullerenes are assigned quantum numbers, and the fundamental transitions of Ne@C70 are tracked across the parameter space.

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Exploring the parameter space of an endohedral atom in a cylindrical cavity

Panchagnula,

Thom

2023

The Journal of Chemical Physics

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Simulations of Xe@C₆₀ collisions with graphitic films

Cited by 1 publication

References 31 publications

Exploring the parameter space of an endohedral atom in a cylindrical cavity

Exploring the parameter space of an endohedral atom in a cylindrical cavity

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Simulations of Xe@C60 collisions with graphitic films

Cited by 1 publication

References 31 publications

Exploring the parameter space of an endohedral atom in a cylindrical cavity

Exploring the parameter space of an endohedral atom in a cylindrical cavity

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Product

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Simulations of Xe@C₆₀ collisions with graphitic films