Interatomic Coulombic electron capture from first principles

Sisourat, Nicolas; Miteva, Tsveta; Gorfinkiel, Jimena D.; Gokhberg, Kirill; Cederbaum, Lorenz S.

doi:10.1103/physreva.98.020701

Cited by 23 publications

(27 citation statements)

References 26 publications

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“…Eqs. (32) and (26)) as well as the energy difference E T − E L 0 (red line with ⊕ symbols) and the unchanged initial momentum p 0 (ocre triple line with ⊗ symbols). From all the curves together we can make out distinct crossing points.…”

Section: A Quantum-size Effect Of Stationary Quantitiesmentioning

confidence: 99%

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Quantum size effect affecting environment assisted electron capture in quantum confinements

Molle

Berikaa

Pont

et al. 2019

The Journal of Chemical Physics

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Ultrafast inter-Coulombic electron capture (ICEC) has been established as an important energy-transfer process in open paired-quantum-dot systems which can mediate between entrapment of free-moving electrons and release of trapped ones elsewhere by long-range electron-electron interaction within nanowires. Previous studies indicated ICEC enhancement through population and secondary decay of two-center resonant bound states, the latter known as inter-Coulomb decay (ICD). This study investigates the quantum-size effect of single-and double-electron bound states in an established model of a quasi-onedimensional nanowire with two embedded confinement sites, represented by a pair of Gaussian wells. We analyze the ICEC related electron flux density as a function of confinement size and are able to clearly identify two distinct capture channels: a direct longranged electron-electron impulse, and a conversion of kinetic energy to electron-electron correlation energy with consecutive ICD. The overlay of both channels make ICEC extremely likely while nanowires are a strong candidate for the next miniaturization step of integrated-circuit components.

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Section: A Quantum-size Effect Of Stationary Quantitiesmentioning

confidence: 99%

“…30,31 Most recently, ab-initio R-matrix computations demonstrated the importance of ICEC for Ne + in He droplets. 32 Within ICEC, an electron in an initially charged confinement B − feels a momentum pressure through long-range Coulomb repulsion from a moving electron penetrating a neighboring confinement A.…”

Section: Introductionmentioning

confidence: 99%

Quantum size effect affecting environment assisted electron capture in quantum confinements

Molle

Berikaa

Pont

et al. 2019

The Journal of Chemical Physics

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“…Accurate ICEC cross-sections computed by ab initio R-matrix methods reproduce the asymptotic expression at large monomer separations while producing significantly larger values at shorter separations. 37 …”

Section: General Perspective On Electronic Decay Processesmentioning

confidence: 99%

Interatomic and Intermolecular Coulombic Decay

et al. 2020

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Interatomic or intermolecular Coulombic decay (ICD) is a nonlocal electronic decay mechanism occurring in weakly bound matter. In an ICD process, energy released by electronic relaxation of an excited atom or molecule leads to ionization of a neighboring one via Coulombic electron interactions. ICD has been predicted theoretically in the mid nineties of the last century, and its existence has been confirmed experimentally approximately ten years later. Since then, a number of fundamental and applied aspects have been studied in this quickly growing field of research. This review provides an introduction to ICD and draws the connection to related energy transfer and ionization processes. The theoretical approaches for the description of ICD as well as the experimental techniques developed and employed for its investigation are described. The existing body of literature on experimental and theoretical studies of ICD processes in different atomic and molecular systems is reviewed.

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“…Interatomic coulombic electron capture is an electron induced process that has been predicted both theoretically [41,42] and computationally [43] but not yet measured experimentally. In this process, an electron interacts with an heterogeneous (atomic or molecular) cluster in which one of the monomers is positively charged.…”

Section: Interatomic Coulombic Electron Capturementioning

confidence: 99%

“…The sum of the excitation cross sections between the degenerate states and the excited state give the ICEC cross section for NeHe + . However, experiments are more likely to involve bigger clusters and, for this reason, the ICEC cross section for Ne + @He 20 was calculated in the following way (see [43] for further details): vibrational wavefunctions for the cluster were determined from a variational quantum Monte Carlo calculation and 2000 geometries which sample the square of the wave function used in the computation of the ICEC cross section as the sum over all NeHe + pairs (i.e. with different R values).…”

Section: Interatomic Coulombic Electron Capturementioning

confidence: 99%

Electron collisions with molecules and molecular clusters

Gorfinkiel

2020

Eur. Phys. J. D

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State-of-the art computational studies of electron collisions with molecules and small molecular clusters are illustrated with results obtained from the application of the R-matrix method and the UKRMol/UKRMol+ suites. High-level calculations of electronic excitation cross sections and core-excited resonances, mainly of core-excited shape character, show excellent agreement with experiment for mid-size molecules like pyrimidine and thiophene. Simpler calculations are paving the way for an in-depth understanding of the effect of hydration on resonance formation: how the shift in resonance energy depends on the characteristics of the hydrogen bond and the resonance being studied. Finally, applications of the software to a little studied process, interatomic coulombic electron capture are also illustrated.

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Interatomic Coulombic electron capture from first principles

Cited by 23 publications

References 26 publications

Quantum size effect affecting environment assisted electron capture in quantum confinements

Quantum size effect affecting environment assisted electron capture in quantum confinements

Interatomic and Intermolecular Coulombic Decay

Electron collisions with molecules and molecular clusters

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