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Structural, mechanical and transport properties of Graphyne-Based nanostructures

Grant number: 13/25979-0
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): March 01, 2014
Effective date (End): January 31, 2016
Field of knowledge:Physical Sciences and Mathematics - Physics
Principal Investigator:Douglas Soares Galvão
Grantee:Gustavo Brunetto
Home Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Associated research grant:13/08293-7 - CCES - Center for Computational Engineering and Sciences, AP.CEPID
Associated scholarship(s):14/12057-0 - Structural and mechanical properties of 3D carbon-based sponges build up from 2D precursor structures, BE.EP.PD

Abstract

Graphynes are carbon allotrope two-dimensional structures closed related to graphene. In contrast to graphene, the benzenoids groups are connected by aceteleynic groups, allowing the co-existence of sp and sp2 carbons. In this project we will investigate the structural, mechanical and transport properties of graphyne-based nanostructures. We will used ab initio and classical and reactive molecular dynamics simulations. (AU)