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Reaction Dynamics at Surfaces.

MacLean, Oliver Dominik.

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Reaction Dynamics at Surfaces.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Reaction Dynamics at Surfaces./
作者:	MacLean, Oliver Dominik.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2018,
面頁冊數:	91 p.
附註:	Source: Dissertation Abstracts International, Volume: 79-12(E), Section: B.
Contained By:	Dissertation Abstracts International79-12B(E).
標題:	Chemistry. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10641512
ISBN:	9780438186170

Reaction Dynamics at Surfaces.
MacLean, Oliver Dominik.

Reaction Dynamics at Surfaces. - Ann Arbor : ProQuest Dissertations & Theses, 2018 - 91 p.

Source: Dissertation Abstracts International, Volume: 79-12(E), Section: B.

Thesis (Ph.D.)--University of Toronto (Canada), 2018.

The dynamics of electron-induced surface-reactions was studied a-molecule-at-a-time by scanning tunneling microscopy (STM) and density functional theory. The STM was used to characterize the intact physisorbed initial states, induce reaction by electrons from the tip, and characterize the resulting final states. The dynamics between the initial and final states was modeled by ab initio molecular dynamics trajectories on a semiconductor and a metal surface.

ISBN: 9780438186170Subjects--Topical Terms:

516420
Chemistry.

Reaction Dynamics at Surfaces.
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520 $a The dynamics of electron-induced surface-reactions was studied a-molecule-at-a-time by scanning tunneling microscopy (STM) and density functional theory. The STM was used to characterize the intact physisorbed initial states, induce reaction by electrons from the tip, and characterize the resulting final states. The dynamics between the initial and final states was modeled by ab initio molecular dynamics trajectories on a semiconductor and a metal surface.
520 $a The first study examined the electron-induced reaction of 1,2-dibromoethane (DBE) and 1,2-dichloroethane (DCE) on Si(100). We observed a long-lived physisorbed molecular state of DBE at 75 K and of DCE at 110 K. As a result we were able to characterize the dynamics of ethylene production in the electron-induced surface-reaction of these physisorbed species. For both DBE and DCE the ethylene product was observed to migrate across the surface. For our main exemplar of DBE, the recoil of the ethylene favored the silicon rows, migrating by an average distance of 22 A, and up to 100 A. Trajectory calculations were performed using an 'Impulsive Two-State' model involving an anionic excited state and a neutral ground-potential. The model agreed with experiment in reproducing both migration and desorption of the ethylene product. The computed migration exhibited a 'ballistic' launch and subsequent 'bounces', thereby accounting for the observed long-range migratory dynamics.
520 $a The second study examined the electron-induced reaction of physisorbed vinyl bromide (ViBr) and allyl bromide (AllBr) on Cu(110) at 4.6 K. ViBr and AllBr were found to react by two pathways: 'Direct', in which the molecule reacted under the tip, and 'Delayed' in which reaction occurred spontaneously after the molecule had diffused across the surface away from the tip. The novel pathway of Delayed reaction constituted a major route for both vinyl bromide (70%) and allyl bromide (55%). The observed reaction dynamics for ViBr and AllBr pointed to a long-lived vibrationally-excited intermediate for both Direct and Delayed reaction. Molecular dynamics simulations with reagent excitation by way of selected vibrational normal modes resulted in either Direct or Delayed reaction, depending on the vibrational mode.
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