First-Principles Study of the Adsorption Behavior of Triptycene Molecular Tripods on Au(111): Site Selectivity and Unambiguous Molecular Orientation

Tomofumi Tada, Fumitaka Ishiwari, Yoshiaki Shoji, Takanori Fukushima

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Through a first-principles theoretical study, thiol tripods with a rigid C 3 -symmetric triptycene are proposed as excellent building blocks to achieve well-defined molecule-metal contact. We designed two types of tripods, where three thiol groups are connected to the triptycene skeleton either directly (1) or via a methylene bridge (2), whose geometries fit the lattice structure of Au(111). Structural relaxation of systematically generated initial adsorption configurations of the tripods on Au(111) showed that all three sulfur atoms of 1 and 2 selectively adsorb on fcc hollow and bridge sites, respectively, in such a way that the aromatic blades of triptycene are arranged almost perfectly perpendicular to the metal surface. The absorption energy differences between the most stable and second most stable configurations on Au(111) for 1 (0.126 eV) and 2 (0.298 eV) are larger than the thermal energy at room temperature, indicating excellent site selectivity, particularly for 2.

Original languageEnglish
Pages (from-to)4401-4406
Number of pages6
JournalJournal of Physical Chemistry C
Volume123
Issue number7
DOIs
Publication statusPublished - Feb 21 2019
Externally publishedYes

Fingerprint

tripods
Molecular orientation
selectivity
Sulfhydryl Compounds
thiols
Adsorption
Structural relaxation
adsorption
Thermal energy
Metals
Sulfur
energy absorption
configurations
blades
musculoskeletal system
thermal energy
methylene
Atoms
Molecules
metal surfaces

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

First-Principles Study of the Adsorption Behavior of Triptycene Molecular Tripods on Au(111) : Site Selectivity and Unambiguous Molecular Orientation. / Tada, Tomofumi; Ishiwari, Fumitaka; Shoji, Yoshiaki; Fukushima, Takanori.

In: Journal of Physical Chemistry C, Vol. 123, No. 7, 21.02.2019, p. 4401-4406.

Research output: Contribution to journalArticle

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