Laser-induced Preferential Dehydrogenation of Graphane

Physical Review B 85, 201409 (2012)

Laser-induced Preferential Dehydrogenation of Graphane

H. Zhang, Y. Miyamoto, A. Rubio

We have used first-principles simulations based on time-dependent density functional theory to show that short laser pulses can trigger preferential hydrogen desorption from the upper or lower side of suspended graphane (H-terminated graphene). This control is achieved by using intense ultrashort p-polarized laser pulses (∼2 fs) with an asymmetric time envelope. The dynamical Stark effect induced by the pulse creates an asymmetric charge distribution and force field on the H ions, even at low laser fluence. At finite temperatures the carbon-hydrogen stretching softens, favoring H desorption from one side. This transient geometry can be modified by halogen functionalization, which results in a two-dimensional dipolar structure.

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