Dehydrogenation of graphane by external driving

Open School-Conference of NIS Countries Ultrafine Grained and Nanostructured Materials

Baimova, J.A.^1,2 ; Evazzade, I.^3 ; Kalyakin, L.A.^4 ; Dmitriev, S.V.^1,5 ; Zhou, K.^6

Institute for Metals Superplasticity Problems, Russian Academy of Sciences, 39 Khalturin st., Ufa

450001, Russia^1

Bashkir State University, 32 Zaki Validy St., Ufa

450076, Russia^2

Department of Physics, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, Iran^3

Institute of Mathematics, Ufa Research Center, Russian Academy of Sciences, 112 Chernyshevsky St., Ufa

450008, Russia^4

National Research Tomsk State University, 36 Lenin Ave., Tomsk

634050, Russia^5

Nanyang Technological University, 50 Nanyang Ave., Singapore

639798, Singapore^6

关键词: C-H bond;    Carbon atoms;    Driving frequencies;    External driving;    Graphane;    Molecular dynamics simulations;    Small amplitude;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/447/1/012011/pdf
DOI  :  10.1088/1757-899X/447/1/012011

来源: IOP

【 摘 要 】

The dehydrogenation of graphane due to external harmonic driving is studied by molecular dynamics simulation. It is found that the dehydrogenation can be initiated by harmonic driving of carbon atoms with as small amplitude as 0.02 Å, if the driving frequency is somewhat above the small-amplitude vibration frequency of the C-H bond. Thus, a novel mechanism for the dehydrogenation of graphane is reported.