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Title: A molecular dynamics study of the mechanical properties of hydrogen functionalized graphene
Authors: Pei, Q.X.
Zhang, Y.W. 
Shenoy, V.B.
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.
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
ISSN: 00086223
DOI: 10.1016/j.carbon.2009.11.014
Appears in Collections:Staff Publications

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