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Applied Physics Letters / Volume 98 / Issue 15 / INTERDISCIPLINARY AND GENERAL PHYSICS

Appl. Phys. Lett. 98, 154101 (2011); http://dx.doi.org/10.1063/1.3580563 (3 pages)

First-principles time-dependent simulation of laser assisted desorption of hydrogen atoms from H–Si(111) surface

Sergiy Bubin and Kálmán Varga

Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA

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(Received 10 February 2011; accepted 26 March 2011; published online 13 April 2011)

The dynamics of hydrogen desorption from H-terminated silicon surface clusters has been simulated in the framework of real space time-dependent density functional theory complemented with molecular dynamics for ions. It has been demonstrated that by choosing an appropriate frequency and intensity of the laser it is possible to remove the hydrogen layer from the surface without destroying the structure of underlying silicon. At the laser field intensities used in the current study (0.5–2.0 V/Å) the desorption process is notably nonlinear.

© 2011 American Institute of Physics

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KEYWORDS and PACS

Keywords

ab initio calculations, density functional theory, desorption, hydrogen, hydrogenation, laser beam effects, molecular dynamics method

PACS

  • 68.43.Nr

    Desorption kinetics

  • 82.65.+r

    Surface and interface chemistry; heterogeneous catalysis at surfaces

  • 02.60.-x

    Numerical approximation and analysis

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3580563

PUBLICATION DATA

ISSN

0003-6951 (print)  
1077-3118 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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