Adhesion of organic molecules on silica surfaces: A density functional theory study

Mathew E. McKenzie, Sushmit Goyal, Sung Hoon Lee, Hyun Hang Park, Elizabeth Savoy, Aravind R. Rammohan, John C. Mauro, Hyunbin Kim, Kyoungmin Min, Eunseog Cho

Research output: Contribution to journalArticlepeer-review

17 Scopus citations


Understanding the interface between organic and inorganic materials presents many challenges due to the complex chemistries involved. Modeling and experimental work have elucidated only a few facets of the physical and chemical nature of the adhesion between such surfaces. In this work, we use density functional theory to understand the adhesion between five different inorganic crystal surfaces (two-dimensional silica, both sides of kaolinite, hydroxylated quartz, hydroxylated albite) with five different organic molecules (benzene, phenol, phthalimide, N-phenylmaleimide, diphenyl ether). In the analysis, we explore the binding motifs that constitute parts of a polyimide monomer and examine their interactions with increasingly complex crystal surfaces. Comparing these systems, we elucidate the key factors (such as electrostatic interactions, hydrogen bond formation, and cation effects) that affect adhesion of organics on inorganic surfaces. It is found that the presence of cations and the availability of the oxygen species, in either the organic or inorganic layers, allows for increased hydrogen bonding. The most significant contribution to adhesion is from the rearrangement of surface electrostatic interactions. These factors can be used to optimize adhesion by decomposing both the organic and inorganic materials into the constituent interactions and help design improved interfacial properties.

Original languageEnglish (US)
Pages (from-to)392-401
Number of pages10
JournalJournal of Physical Chemistry C
Issue number1
StatePublished - Jan 12 2017

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


Dive into the research topics of 'Adhesion of organic molecules on silica surfaces: A density functional theory study'. Together they form a unique fingerprint.

Cite this