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Possible causes for rippling in a multivacancy graphene system
Author(s) -
Mombrú Dominique,
Faccio Ricardo,
Mombrú Alvaro W.
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25529
Subject(s) - rippling , graphene , materials science , relaxation (psychology) , density functional theory , position (finance) , vacancy defect , condensed matter physics , chemical physics , nanotechnology , computational chemistry , chemistry , physics , computer science , psychology , social psychology , economics , programming language , finance
The occurrence of ripples in an eight‐atom vacancy graphene system was analyzed through first principles calculations based on density functional theory. The study focuses on the conditions that should be considered in order that ripples could occur in the single layer defected graphene. The vacancies concentration, especially the pentagonal figures formed after relaxation of the vacant system, and the distances between neighbor pentagons, are found to be key aspects for rippling occurrence, with no charge distribution consequence. Two different configurations of rippling have been found where the position of the pentagonal figures is discussed as the driving force for any of them to occur.