The model of the fullerene C60 and its ions C60+, C60− pseudopotentials for molecular dynamics purposes

Agapev, K. B.; Vrubel, Ivan I.; Polozkov, R. G.; Ivanov, V. K.

doi:10.1140/epjd/e2018-90229-1

Cited by 6 publications

(8 citation statements)

References 24 publications

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“…Computational optimization (DFT/B3LYP level) of C 60 fullerenes concludes that the ionic forms have larger overall radii and distortion of the spherical geometry versus the neutral molecule. 33 We expect to see breathing modes accompany electronic charging of this moiety, and all four molecules show some level of correlation to CT with a mode between 200 and 250 cm −1 with M4 having a strong correlation. A multitude of other modes show a strong correlation in either direction (e.g., 500, 700, 1000−1200 cm −1 ) but are not consistent through each molecule despite this moiety being identical throughout.…”

Section: ■ Resultsmentioning

confidence: 91%

“…In general, the spectrograms reveal that most of the dynamical activity is in breathing or other macromolecular modes as opposed to local carbon–carbon stretches. Computational optimization (DFT/B3LYP level) of C 60 fullerenes concludes that the ionic forms have larger overall radii and distortion of the spherical geometry versus the neutral molecule . We expect to see breathing modes accompany electronic charging of this moiety, and all four molecules show some level of correlation to CT with a mode between 200 and 250 cm –1 with M4 having a strong correlation.…”

Section: Resultsmentioning

confidence: 96%

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Mixed Quantum Classical Simulations of Charge-Transfer Dynamics in a Model Light-Harvesting Complex. II. Transient Vibrational Analysis

Patel

Bittner

2020

J. Phys. Chem. B

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We perform dynamics simulations of donor–bridge–acceptor triads following photoexcitation and correlate nuclear motions with the charge-transfer event using the short-time Fourier transform technique. Broadly, the porphyrin bridges undergo higher energy vibrations, whereas the fullerene acceptors undergo low energy modes. Aryl side groups exhibit torsional motions relative to the porphyrin. Aryl linkers between the bridge and acceptor are restricted from such motions and therefore express ring distortion modes. Finally, we find an amide linker mode that is directionally sensitive to electron motion. This work supports the notion of vibrationally coupled ultrafast charge transfer found in both experimental and theoretical studies and lays a foundational method for identifying key vibrational modes for parametrizing future theoretical models.

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Section: ■ Resultsmentioning

confidence: 91%

Section: Resultsmentioning

confidence: 96%

Mixed Quantum Classical Simulations of Charge-Transfer Dynamics in a Model Light-Harvesting Complex. II. Transient Vibrational Analysis

Patel

Bittner

2020

J. Phys. Chem. B

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“…Moreover, such model potentials for simulating the charged-shell environment of C 60 are handsomely employed in the theoretical photoionization works [27,[32][33][34] and in the elastic electron scattering from Ca@C z± 60 recently reported by Wei et al [54]. An attempt to obtain model pseudopotentials for C 60 , C 60 + , and C 60 − using electron charge density was reported in the work of Agapev et al [72]. A relativistic spectroscopic study of A@C z± 60 (A = He, and Ne; z = 0-2) has also been performed within the model potential approach suggested by Dolmatov and Manson [27] to simulate charged C 60 shells [73].…”

Section: Theoretical Approachmentioning

confidence: 99%

Elastic electron scattering from Ar@C₆₀ ^z+: Dirac partial-wave analysis

Dubey¹,

Jose²

2021

J. Phys. B: At. Mol. Opt. Phys.

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Elastic electron scattering from Ar@C 60 z+ (z = 1, 6) is investigated by employing Dirac partial-wave analysis within the static-exchange model. The C 60 cage is approximated using compact annular square well (ASW) and diffuse Gaussian annular square well (GASW) con nement potentials. In order to investigate the roles of Ar z+ and C 60 z+ targets in the e-Ar@C 60 z+ collision, the scattering dynamics of individual targets is also presented. A quantitative analysis of the total cross-section (TCS) and the differential cross-section (DCS) is presented, highlighting the effects of the charge state andpolarizability of the target. The rami cations of compact versus diffuse con nement potentials in modeling electron scattering with endohedral targets are also presented. This work concludes that the long-range Coulomb interaction dominates the elastic scattering process, compared to the short-range contributions, which makes the TCS independent of the target details, and only sensitive to the charge state.

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“…In reference [45] model pseudopotentials for neutral C 60 as well as its singly charged positive and negative ions were constructed on the basis of the total electrostatic potentials obtained from DFT calculations. The role of electronic correlations was investigated by comparing the results obtained with different exchange-correlation functionals.…”

Section: Structure and Dynamics Of Atomic Cluster Systemsmentioning

confidence: 99%

Topical Issue on atomic cluster collisions

et al. 2019

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The rapidly emerging field of atomic cluster collisions attracts strong research interest of many experimental and theoretical groups worldwide. Being a highly interdisciplinary field, it has numerous links with atomic, molecular and optical physics, astrophysics, plasma physics, biophysics, physical chemistry, solid state physics and even molecular biology. This Topical Issue presents a state-of-the-art description of current research activities in the field of atomic cluster collisions and atomic cluster science. The contributions to this Issue represent experimental, theoretical and computational studies both at the fundamental level of elementary mechanisms and at a more applied level which is necessary in numerous applications of nano-and biotechnology, materials science and medicine.

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The model of the fullerene C60 and its ions C60+, C60− pseudopotentials for molecular dynamics purposes

Cited by 6 publications

References 24 publications

Mixed Quantum Classical Simulations of Charge-Transfer Dynamics in a Model Light-Harvesting Complex. II. Transient Vibrational Analysis

Mixed Quantum Classical Simulations of Charge-Transfer Dynamics in a Model Light-Harvesting Complex. II. Transient Vibrational Analysis

Elastic electron scattering from Ar@C₆₀ ^z+: Dirac partial-wave analysis

Topical Issue on atomic cluster collisions

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The model of the fullerene C60 and its ions C60+, C60− pseudopotentials for molecular dynamics purposes

Cited by 6 publications

References 24 publications

Mixed Quantum Classical Simulations of Charge-Transfer Dynamics in a Model Light-Harvesting Complex. II. Transient Vibrational Analysis

Mixed Quantum Classical Simulations of Charge-Transfer Dynamics in a Model Light-Harvesting Complex. II. Transient Vibrational Analysis

Elastic electron scattering from Ar@C60 z+: Dirac partial-wave analysis

Topical Issue on atomic cluster collisions

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Elastic electron scattering from Ar@C₆₀ ^z+: Dirac partial-wave analysis