Please use this identifier to cite or link to this item:
|Title:||A molecular dynamics study of the mechanical properties of hydrogen functionalized graphene||Authors:||Pei, Q.X.
|Issue Date:||Mar-2010||Citation:||Pei, Q.X., Zhang, Y.W., Shenoy, V.B. (2010-03). A molecular dynamics study of the mechanical properties of hydrogen functionalized graphene. Carbon 48 (3) : 898-904. ScholarBank@NUS Repository. https://doi.org/10.1016/j.carbon.2009.11.014||Abstract:||Molecular dynamics simulations have been performed to investigate the mechanical properties of hydrogen functionalized graphene for H-coverages spanning the entire range from graphene (H-0%) to graphane (H-100%). We find that the Young's modulus, tensile strength, and fracture strain of the functionalized graphene deteriorate drastically with increasing H-coverage up to about 30%. Beyond this limit the mechanical properties remain insensitive to H-coverage. While the Young's modulus of graphane is smaller than that of graphene by 30%, the tensile strength and fracture strain show a much larger drop of about 65%. We show that this drastic deterioration in mechanical strength arises both from the conversion of sp2 to sp3 bonding and due to easy-rotation of unsupported sp3 bonds. Our results suggest that the coverage-dependent deterioration of the mechanical properties must be taken into account when analyzing the performance characteristics of nanodevices fabricated from functionalized graphene sheets. © 2009 Elsevier Ltd. All rights reserved.||Source Title:||Carbon||URI:||http://scholarbank.nus.edu.sg/handle/10635/86172||ISSN:||00086223||DOI:||10.1016/j.carbon.2009.11.014|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Mar 4, 2021
WEB OF SCIENCETM
checked on Feb 23, 2021
checked on Feb 28, 2021
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.