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

Yun Wang; Gyeong S. Hwang

doi:10.1016/j.cplett.2003.12.083

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

Yun Wang, Gyeong S. Hwang

Department of Chemical Engineering & Materials Science

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

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 language	English
Pages (from-to)	144-148
Number of pages	5
Journal	Chemical Physics Letters
Volume	385
Issue number	1-2
DOIs	https://doi.org/10.1016/j.cplett.2003.12.083
State	Published - 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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10.1016/j.cplett.2003.12.083

Cite this

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title = "Two-dimensional arrangement of CH3NH2 adsorption on Si(001)-2 x 1",

abstract = "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.",

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N2 - 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.

AB - 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.

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