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Ab initio Simulation of 1D Pattern Formation of Adsorbates on the Ge(100)-2 × 1 Surface

Published online by Cambridge University Press:  18 July 2013

Bonggeun Shong  and
Stacey F. Bent
Bonggeun Shong
Affiliation:
Department of Chemical Engineering, Stanford University, Stanford, CA 94305, USA
Stacey F. Bent
Affiliation:
Department of Chemical Engineering, Stanford University, Stanford, CA 94305, USA
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Abstract

It is known that methanol and ethylene form distinct one-dimensional patterns along the dimer row on the Ge(100)-2 × 1 surface. A unified explanation for the pattern formation is attempted in this study through theoretical methods. Kinetic parameters of the precursor-mediated adsorption of the two molecules are calculated using density functional theory methods. The potential energy surface along the reaction channel was found to vary according to nearest-neighbor occupation. Monte Carlo simulations were performed with calculated kinetic coefficients and assumptions of a one-dimensional lattice with nearest neighbor interactions. The simulation results effectively reproduce the coverage-dependent evolution of longer-range adsorption patterns.

Keywords

self-assemblysimulationsurface chemistry
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1551: Symposium R – Nanostructured Semiconductors and Nanotechnology , 2013 , pp. 81 - 86
Copyright
Copyright © Materials Research Society 2013 

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