@inproceedings{f6a06a2cfd1e456a8c35069028626cc0,
title = "First-principles study of the adsorption of carboxylic acid on cu(111)",
abstract = "The geometric structure and electronic properties of the adsorption of organic carboxylic acids on the closed-packed Cu(111) surface have been addressed by periodic density functional theory (DFT) calculations. We also have taken into account van der Waals (vdW) interaction by the VdW-DF method. The optimized structures show that formic and acetic acids have stable structures of molecular adsorption in clean copper surfaces. We find that the adsorption energies at 1/16 ML coverage are -0.27, -0.30 and -0.10 eV for formic, acetic, and propionic acid, respectively. On the other hand, in the case of vdW-DF, their adsorption energies increased to -0.63, -0.70 and -0.73 eV.",
keywords = "Carboxylic acid, Copper surface, Density functional theory",
author = "Norio Nunomura and Jun Yamashita and Masahiko Hatakeyama and Satoshi Sunada",
note = "Publisher Copyright: {\textcopyright} 2020 Trans Tech Publications Ltd, Switzerland.; 13th International Conference on the Physical Properties and Application of Advanced Materials, ICPMAT 2018 ; Conference date: 04-09-2018 Through 07-09-2018",
year = "2020",
language = "英語",
isbn = "9783035714586",
series = "Materials Science Forum",
publisher = "Trans Tech Publications Ltd",
pages = "48--53",
editor = "Kenji Matsuda and {Mai Khanh}, Pham and Khanh, {Dang Quoc} and Lich, {Le Van}",
booktitle = "Physical Properties and Application of Advanced Materials",
}