Behavior of implanted Xe, Kr and Ar in nanodiamond and thin graphene stacks: experiment and modeling
arXiv:2109.01873 · doi:10.1039/D1CP02600C
Abstract
Implantation and subsequent behaviour of heavy noble gases (Ar, Kr, Xe) in few-layer graphene sheets and in nanodiamonds is studied both using computational methods and experimentally using X-ray absorption spectroscopy. X-ray absorption spectroscopy provides substantial support for the Xe-vacancy (Xe-V) defect as a main site for Xe in nanodiamond. It is shown that noble gases in thin graphene stacks distort the layers, forming bulges. The energy of an ion placed in between flat graphene sheets is notably lower than in domains with high curvature. However, if the ion is trapped in the curved domain, considerable additional energy is required to displace it.
arXiv commentAccepted to Physical Chemistry Chemical Physics
References in corpus (8)
- Advanced capabilities for materials modelling with Quantum ESPRESSO
- Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
- Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn
- Ion implantation in nanodiamonds: size effect and energy dependence
- Thermodynamic stability of neutral Xe defects in diamond
- Photoluminescence of silicon-vacancy defects in nanodiamonds of different chondrites
- Modification of Nanodiamonds by Xenon Implantation: A Molecular Dynamics Study
- Molecular dynamics approach for predicting release temperatures of noble gases in pre-solar nanodiamonds