XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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First-Principles Calculations of Hydrogen Impurities in Graphenes and Carbon Nanotubes
Mohammad Shafiul Alam,1 Nyayu Siti Nurainun,1,2 Fahdzi Muttaqien,1,2 Agung Setiadi1,2 and Mineo Saito1,3
1Division of Mathematical and Physical Sciences, Graduate School of Natural Science and Technology,Kanazawa University, Kakuma Kanazawa 920-1192, Japan
2Department of Computational Science, Bandung Institute of Technology, Indonesia
3Collaborative Research Center for Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguroku Tokyo 153-8505, Japan
Carbon Nanomaterials have attracted much attention since they are candidates for post-silicon materials. Since hydrogen is a common impurity in graphene [1-3] and carbon nanotubes (CNT), it is important to clarify how the hydrogen impurity affects the electronic structure of graphene and carbon nanotubes.
Now we are going to study mono-hydrogen in graphene, CNT (5,5) and CNT (10,0). We perform spin-polarized generalized gradient approximation by using first-principles calculations. In the most stable structure of mono-hydrogen, the hydrogen atom is bonded to one of the carbon atom in the graphene sheet [Fig. 1(a)] and also hydrogen atom is located on the outer side of CNT (5,5) [Fig. 1(b)] and CNT (10,0) [Fig. 1(c)]. The bond lengths between the hydrogen atom and the nearest neighbor carbon atom are 1.14 , 1.12 and 1.12 for graphene, CNT (5,5) and CNT (10,0), respectively. These bond lengths are close to that in a CH4 molecule (1.09 ), which is typical for sp3 C-H bond lengths. In these three cases [Fig. 1] the spin polarized states are found to be most stable and the magnetic moments are 1 μB.


References:
[1] M. Khazaei et al. CARBON 47, 3306 (2009).
[2] A. Ranjbar et al. Phys. Rev. B. 82, 165446 (2010).
[3] E. J. Duplock et al. Phys. Rev. Lett. 92, 225502-1 (2004).






Figure 1. Spin densities of the mono-hydrogen in the graphene, CNT (5,5) and CNT (10,0).


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