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SUMMARY:The mobility of a mono-vacancy in 2D graphene studied with molecul
 ar dynamics
DTSTART;VALUE=DATE-TIME:20260923T101000Z
DTEND;VALUE=DATE-TIME:20260923T103000Z
DTSTAMP;VALUE=DATE-TIME:20260914T061843Z
UID:indico-contribution-551@indico.bitp.kiev.ua
DESCRIPTION:Speakers: Ari Paavo Seitsonen (Département de Chimie\, École
  Normale Supérieure)\nThe graphene has become a widely investigated mater
 ial since its controlled isolation and identification 20 years ago\, and i
 t started the boom of the two dimensional materials. The electronic\, mech
 anical and other properties of graphene are affected by the native defects
  in it. Here we study the simple one\, a mono-vacancy. A question about it
 s mobility has been raised by the community of experimental groups perform
 ing imaging of graphene witht the Scanning Tunnelling Electron Microscopy 
 (STEM)\, because they see \n\nIn order to give an answer to this question 
 we performed molecular dynamics simulations of the graphene with a mono-va
 cancy at different temperatures\, and from the rate of diffusion we estima
 te the hopping rate of the vacancy and thus the time of temporary stabilit
 y at a given site. The potential we used is a machine learning interaction
  potential fitted to data from similar simulations with the density functi
 onal theory. The fitted potential allows us to run much longer simulations
  at a modest computing cost\, with a system that is also larger than feasi
 ble with electronic structure calculations.\n\nIn this preliminary report 
 of our results we compare our results with the earlier ones given in the l
 iterature.\n\n\n\nThe spin electron density on the atoms around the vacanc
 y in graphene from the DFT\n\nhttps://indico.bitp.kiev.ua/event/18/contrib
 utions/551/
LOCATION:Bogolyubov Institute for Theoretical Physics Conference Hall
URL:https://indico.bitp.kiev.ua/event/18/contributions/551/
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