Two-dimensional arrangement of CH3NH2 adsorption on Si(001)-2 x 1

Yun Wang, Gyeong S. Hwang

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The adsorption of CH3NH2 on Si(001)-2 x 1 is investigated using density functional theory slab calculations. When the CH 3NH2 coverage is greater than 0.5 ML, we find that the adsorption energetics alter significantly due to a combination of: (i) adsorbate-adsorbate repulsive interactions, (ii) adsorbate-induced electronic structure changes of neighboring dimers, and (iii) hydrogen-bonding interactions. Our calculations show that, among them, adsorbate-adsorbate repulsion plays a major role in determining the two-dimensional ordering of CH3NH2 adsorption at the full coverage of 1.0 ML, leading the zigzag structure to be energetically more favorable than the aligned structure along the dimer row.

Original languageEnglish
Pages (from-to)144-148
Number of pages5
JournalChemical Physics Letters
Issue number1-2
StatePublished - 2 Feb 2004

Bibliographical note

Funding Information:
The authors acknowledge the Welch Foundation (Grant No. F-1535) for their financial support of this work.


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