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Molecules 2013, 18(9), 10301-10311; doi:10.3390/molecules180910301

Coverage Dependent Variation of the Adsorption Structure of 2-Thiophenecarboxaldehyde on the Ge(100)-2 × 1 Reconstructed Surface

Department of Chemistry, Sookmyung Women's University, Seoul 140-742, Korea
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Author to whom correspondence should be addressed.
Received: 22 July 2013 / Revised: 16 August 2013 / Accepted: 19 August 2013 / Published: 26 August 2013
(This article belongs to the Section Molecular Diversity)
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Abstract

High-resolution photoemission spectroscopy (HRPES) measurements were collected and density functional theory (DFT) calculations were performed to track the exposure-dependent variation of the adsorption structure of 2-thiophenecarboxaldehyde (C4H3SCHO: TPCA) on the Ge(100) 2 × 1 reconstructed surface at room temperature. In an effort to identify the most probable adsorption structures on the Ge(100)-2 × 1 reconstructed surface, we deposited TPCA molecules at low exposure and at high exposure and compared the differences between the electronic features measured using HRPES. The HRPES data suggested three possible adsorption structures of TPCA on the Ge(100)-2 × 1 reconstructed surface, and DFT calculations were used to determine the plausibility of these structures. HRPES analysis corroborated by DFT calculations, indicated that an S-dative bonded structure is the most probable adsorption structure at relatively low exposure levels, the [4 + 2] cycloadduct structure is the second most probable structure, and the [2 + 2]-C=O cycloadduct structure is the least probable structure on the Ge(100)-2 × 1 reconstructed surface at relatively high exposure levels. View Full-Text
Keywords: HRPES; DFT calculation; 2-thiophenecarboxaldehyde; Ge(100)-2 × 1 reconstructed surface; adsorption structure HRPES; DFT calculation; 2-thiophenecarboxaldehyde; Ge(100)-2 × 1 reconstructed surface; adsorption structure
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MDPI and ACS Style

Lee, M.; Shin, M.; Lee, H. Coverage Dependent Variation of the Adsorption Structure of 2-Thiophenecarboxaldehyde on the Ge(100)-2 × 1 Reconstructed Surface. Molecules 2013, 18, 10301-10311.

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