Structural and electronic properties of H-passivated graphene

AlZahrani, A.Z.; Srivastava, G. P.

doi:10.1016/j.apsusc.2010.03.088

Cited by 38 publications

(18 citation statements)

References 28 publications

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“…Results. -The ground-state geometries (see footnote 1 ) of graphane, silicane and germanane, reported in table 1, are in agreement with other DFT calculations [4,7,22,23,[32][33][34], and with the available experimental data [6,[18][19][20]35,36].…”

Section: -P1supporting

confidence: 87%

Strong excitons in novel two-dimensional crystals: Silicane and germanane

Pulci¹,

Gori²,

Marsili³

et al. 2012

EPL

124

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PACS 71.35.Cc-Intrinsic properties of excitons; optical absorption spectra PACS 73.22.-f-Electronic structure of nanoscale materials and related systems PACS 78.67.Wj-Optical properties of graphene Abstract-We show by first-principles calculations that, due to depressed screening and enhanced two-dimensional confinement, excitonic resonances with giant oscillator strength appear in hydrogenated Si and Ge layers, which qualitatively and quantitatively differ from those of graphane. Their large exciton binding energies and oscillator strengths make them promising for observation of novel physical effects and application in optoelectronic devices on the nanoscale.

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Section: -P1supporting

confidence: 87%

Strong excitons in novel two-dimensional crystals: Silicane and germanane

Pulci¹,

Gori²,

Marsili³

et al. 2012

EPL

124

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“…This assignment was supported in [1] attributing the product of both-side hydrogenated membrane fixed by perimeter to this very structure. In spite of no evidence of regular 2D packing of other cyclohexanoid conformers has been so far obtained, computational studies do not exclude 2D (CH) n crystals consisting of boat- [13], table- [14], zigzag-and/or armchair- [15], and stirruplike [16] cyclohexanoids thus making graphane's isomerism quite rich. A comprehensive study of stepwise hydrogenation of graphene [17] has shown that regularly packed chairlike cyclohexanoids provide not only energetically, but also topologically the most preferable graphane isomorph.…”

Section: Methodology and Computational Detailsmentioning

confidence: 99%

Mechanochemical Reaction in Graphane under Uniaxial Tension

Popova

Sheka

2011

J. Phys. Chem. C

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Abstract. The quantum-mechanochemical-reaction-coordinate simulations have been performed to investigate the mechanical properties of hydrogen functionalized graphene. The simulations disclosed atomically matched peculiarities that accompany the deformation-failure-rupture process occurred in the body. A comparative study of the deformation peculiarities related to equicarbon-core (5,5) nanographene and nanographane sheets exhibited a high stiffness of both bodies that is provided by the related hexagon units, namely benzenoid and cyclohexanoid, respectively. The two units are characterized by anisotropy in the microscopic behavior under elongation along mechanochemical internal coordinates when the later are oriented either along (zg) or normally (ach) to the C-C bonds chain. The unit feature in combination with different configuration of their packing with respect to the body C-C bond chains forms the ground for the structure-sensitive mechanical behavior that is different for zg and ach deformation modes. Hydrogenation of graphene drastically influences behavior and numerical characteristics of the body making tricotage-like pattern of the graphene failure less pronounced and inverting it from the zg to ach mode as well as providing less mechanical resistance of graphane it total.

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“…As these hybrids are resulting from mixing graphane and silicane, it is useful to compare their structural parameters to those of graphane and silicane in corresponding conformers. For each configuration, the interatomic distance C-Si intermediates between the one of the corresponding conformer of graphane [21,44] and the one of silicane [27,45]. As example, in chair conformer, the bond length d Si-C ¼ 1:895 A is bounded below by d C-C ¼ 1:53 A for graphane and above by d SiÀSi ¼ 2:36 A for silicane.…”

Section: Bond Lengthsmentioning

confidence: 99%