Interatomic Coulombic Decay: The Mechanism for Rapid Deexcitation of Hollow Atoms

Wilhelm, R.; Gruber, Elisabeth; Schwestka, Janine; Kozubek, Roland; Madeira, Teresa; Marques, J. P.; Kobus, Jacek; Krasheninnikov, Arkady V.; Schleberger, Marika; Aumayr, F.

doi:10.1103/physrevlett.119.103401

Cited by 77 publications

(69 citation statements)

References 48 publications

(51 reference statements)

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“…The second part is the number of captured electrons (N cap ) from the graphene into highly excited Rydberg states in the ion. Part of these electrons (N stab ) are stabilized via Auger decay or via extremely fast ICD 31 .…”

Section: Methodsmentioning

confidence: 99%

“…3. Further, the importance of other competing processes was already ruled out based on comparison of the process lifetimes/rates 31 . Other inter-atomic processes also contribute only to a minor extend for a highly asymmetric scattering system like Xe-C, where (quasi-)molecular orbital formation is suppressed.…”

Section: Kevmentioning

confidence: 99%

“…Also the details of level population and their dynamical change due to de-excitation processes in the ion and excitations of the target are included. Our de-excitation model is based on Interatomic Coulombic Decay (ICD) 30,31 quenching an excited atom/ion upon collision with a surface. The distance-dependent de-excitation rate γ is taken from literature where-ever possible to reduce the number of free parameters of our model.…”

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confidence: 99%

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Unraveling energy loss processes of low energy heavy ions in 2D materials

Wilhelm

Grande

2019

Commun Phys

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Structuring of 2D materials and their heterostructures with ion beams is a challenging task, because typically low ion energies are needed to avoid damage to a substrate. In addition, at the very first monolayers of a material, ions are not yet in charge equilibrium, i.e. they may either charge up or neutralize depending on their velocity. The change in electronic structure of the ion during scattering affects the energy, which can be transferred to the recoil and therefore the energy available for defect formation. In order to make reliable use of ion beams for defect engineering of 2D materials, we present here a model for charge state and charge exchange dependent kinetic energy transfer. Our model can be applied to all ion species, ion charge states, and energies. It is especially powerful for predicting charge state dependent stopping of slow highly charged ions.

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Section: Methodsmentioning

confidence: 99%

Section: Kevmentioning

confidence: 99%

mentioning

confidence: 99%

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Unraveling energy loss processes of low energy heavy ions in 2D materials

Wilhelm

Grande

2019

Commun Phys

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“…The development of the program originally written by Laaksonen, Sundholm, and Pyykkö was taken over by Kobus, who proposed an alternative relaxation approach for solving the SCF equations, and extensively studied deficiencies of LCAO basis sets, hydrogen halides, multipole moments and parallel polarizabilities, and molecular orbitals in a Xe‐C ion‐target system …”

Section: Applicationsmentioning

confidence: 99%

A review on non‐relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules

Lehtola

2019

Int J of Quantum Chemistry

102

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The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly used approach for all-electron electronic structure calculations in general-the linear combination of atomic orbitals (LCAO) method-is discussed in combination with Gaussian, Slater a.k.a. exponential, and numerical radial functions. Even though LCAO calculations have major benefits, their shortcomings motivate the need for fully numerical approaches based on, for example, finite differences, finite elements, or the discrete variable representation, which are also briefly introduced. Applications of fully numerical approaches for general molecules are briefly reviewed, and their challenges are discussed. It is pointed out that the high level of symmetry present in atoms and diatomic molecules can be exploited to fashion more efficient fully numerical approaches for these special cases, after which it is possible to routinely perform allelectron Hartree-Fock and density functional calculations directly at the basis set limit on such systems. Applications of fully numerical approaches to calculations on atoms as well as diatomic molecules are reviewed. Finally, a summary and outlook is given.atomic calculations, density functional theory, diatomic calculations, fully numerical electronic structure theory, Hartree-Fock | INTRODUCTIONThanks to decades of development in approximate density functionals and numerical algorithms, density functional theory [1,2] (DFT) is now one of the cornerstones of computational chemistry and solid-state physics. [3][4][5] Since atoms are the basic building block of molecules, a number of popular density functionals [6][7][8][9][10] have been parametrized using ab initio data on noble gas atoms; these functionals have been used in turn as the starting point for the development of other functionals. A comparison of the results of density-functional calculations to accurate ab initio data on atoms has, however, recently sparked controversy on the accuracy of a number of recently published, commonly used density functionals. [11][12][13][14][15][16][17][18][19][20][21] This underlines that there is still room for improvement in DFT even for the relatively simple case of atomic studies.The development and characterization of new density functionals require the ability to perform accurate atomic calculations. Because atoms are the simplest chemical systems, atomic calculations may seem simple; however, they are in fact sometimes surprisingly challenging. For instance, a long-standing discrepancy between the theoretical and experimental electron affinity and ionization potential of gold has been resolved only very recently with high-level ab initio calculations. [22] Atomic calculations can also be used to formulate efficient starting guesses for molecular electronic structure calculations via either the atomic density [23,24] or the atomic potential as discussed in Ref. [25].

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“…Inelastic scattering of Auger electrons and interatomic Coulombic decay are suggested as the mechanisms populating and depopulating, respectively, the excited states in nanoplasma which are formed when an X‐ray free‐electron laser pulse interacts with nanometer‐scale matter, for example with a cluster of xenon atoms . ICD can serve as the main mechanism for rapid deexcitation of hollow atoms arising from the neutralization of a highly charged ion in solids . Recently, the single‐photon laser‐enabled Auger decay in Ne atoms decay was experimentally detected .…”

Section: Introductionmentioning

confidence: 99%

Resonant Interatomic Auger Transition in Chalcopyrite CuInSe2

Гребенников

Кузнецова

2019

Physica Status Solidi (a)

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The interatomic Auger transitions in compounds containing atomic components with core levels close in energy are studied theoretically and experimentally. The Coulomb transitions of a hole between such levels lead to a resonant enhancement of the Auger spectra (with respect to the energy difference between the levels). Interatomic Auger transitions involving high lying levels are formed by shaking up electrons due to the dynamic field of photo holes produced during the transition. These effects are observed experimentally in XPS and Auger spectra of CuInSe2 type materials.

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Interatomic Coulombic Decay: The Mechanism for Rapid Deexcitation of Hollow Atoms

Cited by 77 publications

References 48 publications

Unraveling energy loss processes of low energy heavy ions in 2D materials

Unraveling energy loss processes of low energy heavy ions in 2D materials

A review on non‐relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules

Resonant Interatomic Auger Transition in Chalcopyrite CuInSe2

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