Effect of surface stiffness on the efficiency of surface-induced dissociation

Samy Meroueh, W. L. Hase

Research output: Contribution to journalArticle

51 Citations (Scopus)

Abstract

Classical trajectory simulations are performed to study the energy transfer and unimolecular dynamics associated with collisions of Cr(CO)6+ions with n-hexyl thiolate self-assembled monolayer (SAM) and diamond {111} surfaces at a collision energy and angle of 30 eV and 45°. The trajectories are calculated with an analytic potential energy function fit to high-level ab initio calculations and experimental data. The "soft" SAM and "hard" diamond surfaces have highly different collision dynamics. The average percent energy transfer to Cr(CO)6+ internal degrees of freedom, the surface, and Cr(CO)6+ translation are 10, 60 and 21% respectively, for the SAM surface and 30, 14 and 56% for the diamond surface. The Cr(CO)6+ ions, which collide with the SAM surface, dissociate by intramolecular vibrational energy redistribution (IVR) and lifetimes in accord with RRKM theory. In contrast, Cr(CO)6+ ions, activated by collision with the diamond surface, dissociate via direct translation to vibration (T-V) energy transfer and a shattering mechanism.

Original languageEnglish (US)
Pages (from-to)2306-2314
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume3
Issue number12
DOIs
StatePublished - 2001
Externally publishedYes

Fingerprint

stiffness
Carbon Monoxide
Stiffness
dissociation
Diamond
Self assembled monolayers
diamonds
Energy transfer
collisions
energy transfer
Ions
Trajectories
trajectories
Potential energy functions
ions
fragmentation
degrees of freedom
potential energy
life (durability)
vibration

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

Cite this

Effect of surface stiffness on the efficiency of surface-induced dissociation. / Meroueh, Samy; Hase, W. L.

In: Physical Chemistry Chemical Physics, Vol. 3, No. 12, 2001, p. 2306-2314.

Research output: Contribution to journalArticle

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