Strain effects on basal-plane hydrogenation of graphene: A first-principles study

Kun Xue; Zhiping Xu
February 2010
Applied Physics Letters;2/8/2010, Vol. 96 Issue 6, p063103
Academic Journal
In this letter we discuss basal-plane hydrogenation of graphene, in the extent of intercoupling between strain and electronic structure. Our first-principles calculations reveal that the atomic structures, binding energies, mechanical and electronic properties of graphene are significantly modified by applying strain. At a biaxial strain of 10%, binding energies of hydrogen on graphene can be improved by 53.89% and 23.56% in the symmetric and antisymmetric phase. In symmetric phase, carbon-hydrogen binding is unstable in compression. In antisymmetric phase, binding of hydrogen atoms reduces the sp2 characteristic of graphene, which is partially recovered at finite tensile strain.


Related Articles

  • Theoretical study and rate constant calculations for the reactions of SiHX with CF and CH radicals (X = F, Cl). Zhang, Hui; Liu, Ping; Liu, Jing-Yao; Li, Ze-Sheng // Journal of Molecular Modeling;Apr2013, Vol. 19 Issue 4, p1515 

    Theoretical investigations were carried out on the multi-channel reactions CF + SiHF, CF + SiHCl, CH + SiHF, and CH + SiHCl. Electronic structures were calculated at the MP2/6-311+G(d,p) level, and energetic information further refined by the MC-QCISD (single-point) method. The rate constants...

  • Tuning electronic structure of graphene via tailoring structure: Theoretical study. He, H. Y.; Zhang, Y.; Pan, B. C. // Journal of Applied Physics;Jun2010, Vol. 107 Issue 11, p114322 

    Electronic structures of graphene sheet with different defective patterns are investigated, based on the first principles calculations. We find that defective patterns can tune the electronic structures of the graphene significantly. Triangle patterns give rise to strongly localized states near...

  • Gold behaves as hydrogen: Prediction on the existence of a new class of boron-containing radicals, AuBX (X=F,Cl,Br). Ghanty, Tapan K. // Journal of Chemical Physics;12/22/2005, Vol. 123 Issue 24, p241101 

    In this Communication we have reported the prediction of a new class of compounds, AuBX (with X=F,Cl,Br), using the results obtained from ab initio quantum-chemical calculations. We have compared their electronic structures, bonding, and stability with that of the recently discovered HBX...

  • Evolution of the electron structure and excitation spectrum in palladium as a result of hydrogen absorption. Chernov, I. P.; Koroteev, Yu. M.; Silkin, V. M.; Tyurin, Yu. I. // Doklady Physics;Jun2008, Vol. 53 Issue 6, p318 

    The article focuses on the study related to the calculation of the electronic structure for both pure palladium (Pd) and palladium-Hydrogen solution. The calculation was performed by the full-potential linear augmented plane wave in the model of the local approximation of the density-functional...

  • Atomic structure, stability and electronic properties of fluorinated diamond-like carbon nanolayers. Enyashin, A.; Ivanovskii, A. // Theoretical & Experimental Chemistry;Nov2012, Vol. 48 Issue 5, p327 

    Results are presented for quantum-chemical modeling of fluorinated diamond-like hydrocarbon nanolayers. The calculated data were used to analyze the relative stability, structural parameters, and features of the electronic structure of these nanolayers, which were compared with the corresponding...

  • Electronic structure and NMR study of selected doped and functionalized graphene. Nouri, A.; Mirzaei, M.; Tayebi, T.; Alipanah, Z. // Advanced Materials Letters;2014, Vol. 5 Issue 8, p441 

    In this work, density functional theory (DFT) calculations at the BLYP/6-31G* level was performed to investigate doping and functionalizing effect on the graphene in according geometric, NMR parameters and electronic properties. In the considered models, the energy gap is decreased in doped and...

  • The glass transition behaviors of low-density amorphous ice films with different thicknesses. He, Cheng; Zhang, Wenxue; Li, Yu // Journal of Chemical Physics;11/28/2010, Vol. 133 Issue 20, p204504 

    The glass transition behaviors of amorphous ice with different thicknesses are studied by determining the heat capacity of low-density amorphous ice without crystallization using first principle molecular dynamics (FP-MD) and classical MD methods. The behaviors are also studied by analyzing...

  • Rotational States of the Hydrogen Molecule in the Crystalline Silicon Matrix. Melnikov, V.; Yurchenko, S. // Russian Physics Journal;Apr2014, Vol. 56 Issue 12, p1363 

    Results of a theoretical study of the atomic and electronic structure of the hydrogen molecule in the crystalline silicon matrix are presented. An analytical expression for the rotational potential energy function of the interstitial hydrogen molecule in the crystal at the tetrahedral position...

  • Correlated electronic structure models suggested by the large-dimension limit. Loeser, J. G.; Summerfield, J. H.; Tan, A. L.; Zheng, Z. // Journal of Chemical Physics;4/1/1994, Vol. 100 Issue 7, p5036 

    We describe three simple models for electronic structure in many-electron atoms and ions. Each model is parametrized by the spatial dimensionality D, which is ordinarily set to 3. All procedures are motivated by the solution for D → ∞, a classical limit which can be solved exactly...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics