3 years ago

Possible causes for rippling in a multivacancy graphene system

Possible causes for rippling in a multivacancy graphene system
Ricardo Faccio, Dominique Mombrú, Alvaro W. Mombrú
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. First-principles calculations provide an insight on the occurrence of ripples in an eight-atom vacancy graphene, and the conditions at which the ripples could occur. The vacancies concentration, especially the pentagonal figures formed after relaxation of the vacant system, and the distances between them are found to be key aspects, with no charge distribution consequence. Two different configurations of rippling have been found and explained through the position of the pentagonal figures.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/qua.25529

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