First-principles Analysis of Stearic Acid Adsorption on Calcite (104) Surface

Narumi Machida, Masaaki Misawa, Yuki Kezuka, Kenji Tsuruta

Research output: Contribution to journalArticlepeer-review


Calcium carbonate nanoparticles are often surface-treated with organic compounds such as fatty acids. The activated calcium carbonates not only exhibit excellent application properties, but also can be applied as eco-friendly inorganic-organic hybrid materials. However, the microscopic adsorption structure of organic compounds on calcite surfaces is not yet well understood. In this study, we performed computational simulations based on density functional theory to investigate adsorption states of stearic acid (SA) on a calcite (104) surface. Based on the first-principles ionic relaxation and molecular dynamics simulations for several types of SA-SA and calcite-SA bonding models, a SA bilayer model on the calcite (104) surface is predicted to be a possible stable structure. The proposed structure model is well consistent with the experimentally predicted adsorption mechanism of SA on the calcite (104) surface.

Original languageEnglish
Pages (from-to)261-265
Number of pages5
Journale-Journal of Surface Science and Nanotechnology
Issue number4
Publication statusPublished - 2022


  • Calcite
  • Density functional calculation
  • Molecular dynamics
  • Stearic acid
  • Surface adsorption

ASJC Scopus subject areas

  • Biotechnology
  • Bioengineering
  • Condensed Matter Physics
  • Mechanics of Materials
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films


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