Theoretical studies on force titration of amino-group-terminated self-assembled monolayers

Junmei Wang, Hua Zhang, Huixin He, Tingjun Hou, Zhongfan Liu, Xiaojie Xu

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


The structures of (3-aminopropyl)triethoxysilane (APTES), 4-aminothiophenol (4-ATP) and 4-mercaptopyridine (4-MP) self-assembled monolayers (SAMs) are studied by quantum mechanics in order to explain the force titration curves of these amino-group-terminated SAMs. The surface charges and electrostatic surface potentials derived from the ab initio calculations can give satisfactory explanations for the experimental results. We also propose a simple model to simulate the force titration process. The force between the tip and sample can be estimated according to the slope coefficient of the curve of energy versus distance. This curve can lead to a better understanding of the force titration curves of amino-group-terminated SAMs.

Original languageEnglish (US)
Pages (from-to)295-303
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Issue number3
StatePublished - Oct 5 1998
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


  • Ab initio calculation
  • Chemical force microscopy
  • Force titration
  • Genetic algorithm


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