Charge-state effects on charge transfer of helium ions in gold nanosheet

Abstract We investigate the charge-state effects on charge transfer of helium ions in gold nanosheet using the time-dependent density functional theory non-adiabatically coupled to the molecular dynamics. In order to characterize and extract the charge-state information of incident particles inside...

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Bibliographic Details
Published inNew journal of physics Vol. 25; no. 8; pp. 83035 - 83045
Main Authors Sun, Ya-Ting, Wang, Feng, Pang, Su-Na, Mao, Fei, Li, Chen-Guang
Format Journal Article
LanguageEnglish
Published Bristol IOP Publishing 01.08.2023
Subjects
atom collision
Atomic collisions
Charge transfer
Chemical bonds
Density functional theory
Energy
Gold
Helium ions
Molecular dynamics
Nanosheets
Physics
Simulation
Single crystals
State (computer science)
stopping power
Time dependence
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Summary:Abstract We investigate the charge-state effects on charge transfer of helium ions in gold nanosheet using the time-dependent density functional theory non-adiabatically coupled to the molecular dynamics. In order to characterize and extract the charge-state information of incident particles inside the nanosheet, we develop two novel computational methods. It is found that the charge transfer behavior of He ion in gold nanosheet is sensitive to its charge state at the time of incident. Analysis of these results allows us to gain new insights in the interaction between He ions and gold nanosheet. This work validates the ability of current methodology in dealing with ion collisions in materials.
Bibliography:NJP-116162.R1
ISSN:1367-2630
1367-2630
DOI:10.1088/1367-2630/aceea5