Eur. Phys. J. Appl. Phys.
Volume 74, Number 1, April 2016
|Number of page(s)||11|
|Section||Nanomaterials and Nanotechnologies|
|Published online||01 April 2016|
Prediction of structural and mechanical properties of atom-decorated porous graphene via density functional calculations
Department of Mechanical Engineering, University of Guilan, P.O. Box 3756, Rasht, Iran
a e-mail: firstname.lastname@example.org
Revised: 13 January 2016
Accepted: 4 March 2016
Published online: 1 April 2016
The considerable demand for novel materials with specific properties has motivated the researchers to synthesize supramolecular nanostructures through different methods. Porous graphene is the first two-dimensional hydrocarbon synthesized quite recently. This investigation is aimed at studying the mechanical properties of atom-decorated (functionalized) porous graphene by employing density functional theory (DFT) calculation within both local density approximations (LDA) and generalized gradient approximations (GGA). The atoms are selected from period 3 of periodic table as well as Li and O atom from period 2. The results reveal that metallic atoms and noble gases are adsorbed physically on porous graphene and nonmetallic ones form chemical bonds with carbon atom in porous graphene structure. Also, it is shown that, in general, atom decoration reduces the values of mechanical properties such as Young’s, bulk and shear moduli as well as Poisson’s ratio, and this reduction is more considerable in the case of nonmetallic atoms (chemical adsorption), especially oxygen atoms, as compared to metallic atoms and noble gases (physical adsorption).
© EDP Sciences, 2016
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.