TY - JOUR ID - 59743 TI - Characterization of Elastic Properties of Porous Graphene Using an Ab Initio Study JO - Journal of Ultrafine Grained and Nanostructured Materials JA - JUFGNSM LA - en SN - 2423-6845 AU - Ansari, Reza AU - Ajori, Shahram AU - Malakpour, Sina AD - Department of Mechanical Engineering, University of Guilan, P.O.Box 3756, Rasht, Iran. Y1 - 2016 PY - 2016 VL - 49 IS - 2 SP - 97 EP - 102 KW - Porous graphene KW - Nanostructure KW - Elastic properties KW - Density functional theory DO - 10.7508/jufgnsm.2016.02.07 N2 - Importance of covalent bonded two-dimensional monolayer nanostructures and also hydrocarbons is undeniably responsible for creation of new fascinating materials like polyphenylene polymer, a hydrocarbon super honeycomb network, so-called porous graphene. The mechanical properties of porous graphene such as its Young’s modulus, Poisson’s ratio and the bulk modulus as the determinative properties are calculated in this paper using ab initio calculations. To accomplish this aim, the density functional theory on the basis of generalized gradient approximation and the Perdew–Burke–Ernzerhof exchange correlation is employed. Density functional theory calculations are used to calculate strain energy of porous graphene with respect to applied strain. Selected numerical results are then presented to study the properties of porous graphene. Comparisons are made between the properties of porous graphene and those of other analogous nanostructures. The results demonstrated lower stiffness of porous graphene than those of graphene and graphyne, and higher stiffness than that of graphdyine and other graphyne families. Unlikely, Poisson’s ratio is observed to be more than that of graphene and also less than that of graphyne. It is further observed that the presence of porosity and also formation of C-H bond in the pore sites is responsible for these discrepancies. Porous graphene is found to behave as the isotropic material. UR - https://jufgnsm.ut.ac.ir/article_59743.html L1 - https://jufgnsm.ut.ac.ir/article_59743_5b6d15ff23ec31a4c2eec0a724ba81a9.pdf ER -