Probing the properties of the (1 1 1) and (1 0 0) surfaces of LaB6 through infrared spectroscopy of adsorbed CO

Thomas Yorisaki, Aashani Tillekaratne, Qingfeng Ge, Chuhei Oshima, Shigeki Otani, Michael Trenary

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

The adsorption of carbon monoxide on the LaB6(1 0 0) and LaB6(1 1 1) surfaces was studied experimentally with the techniques of reflection absorption infrared spectroscopy and X-ray photoelectron spectroscopy. The interaction of CO with the two surfaces was also studied with density functional theory. Both surfaces adsorb CO molecularly at low temperatures but in markedly different forms. On the LaB6(1 1 1) surface CO initially adsorbs at 90 K in a form that yields a CO stretching mode at 1502-1512 cm-1. With gentle annealing to 120 K, the CO switches to a bonding environment characterized by multiple CO stretch values from 1980 to 2080 cm-1, assigned to one, two, or three CO molecules terminally bonded to the B atoms of a triangular B3 unit at the (1 1 1) surface. In contrast, on the LaB6(1 0 0) surface only a single CO stretch is observed at 2094 cm-1, which is assigned to an atop CO molecule bonded to a La atom. The maximum intensity of the CO stretch vibration on the (1 0 0) surface is higher than on the (1 1 1) surface by a factor of 5. This difference is related to the different orientations of the CO molecules on the two surfaces and to reduced screening of the CO dynamic dipole moment on the (1 0 0) surface, where the bonding occurs further from the surface plane. On LaB6(1 0 0), XPS measurements indicate that CO dissociates on the surface at temperatures above 400 K.

Original languageEnglish
Pages (from-to)3011-3020
Number of pages10
JournalSurface Science
Volume603
Issue number19
DOIs
Publication statusPublished - 2009 Oct 1

Fingerprint

Carbon Monoxide
Infrared spectroscopy
infrared spectroscopy
Molecules
X ray photoelectron spectroscopy
molecules
Atoms
Dipole moment
Absorption spectroscopy
Carbon monoxide
carbon monoxide
Stretching
Density functional theory
atoms
Screening
absorption spectroscopy
dipole moments
screening
switches
Switches

Keywords

  • Borides, carbon monoxide
  • Chemisorption
  • Density functional calculations
  • Infrared absorption spectroscopy
  • Low index single crystal surfaces
  • Solid-gas interface
  • Vibrations of adsorbed molecules
  • X-ray photoelectron spectroscopy

ASJC Scopus subject areas

  • Surfaces and Interfaces
  • Condensed Matter Physics
  • Materials Chemistry
  • Surfaces, Coatings and Films

Cite this

Probing the properties of the (1 1 1) and (1 0 0) surfaces of LaB6 through infrared spectroscopy of adsorbed CO. / Yorisaki, Thomas; Tillekaratne, Aashani; Ge, Qingfeng; Oshima, Chuhei; Otani, Shigeki; Trenary, Michael.

In: Surface Science, Vol. 603, No. 19, 01.10.2009, p. 3011-3020.

Research output: Contribution to journalArticle

Yorisaki, T, Tillekaratne, A, Ge, Q, Oshima, C, Otani, S & Trenary, M 2009, 'Probing the properties of the (1 1 1) and (1 0 0) surfaces of LaB6 through infrared spectroscopy of adsorbed CO', Surface Science, vol. 603, no. 19, pp. 3011-3020. https://doi.org/10.1016/j.susc.2009.08.005
Yorisaki, Thomas ; Tillekaratne, Aashani ; Ge, Qingfeng ; Oshima, Chuhei ; Otani, Shigeki ; Trenary, Michael. / Probing the properties of the (1 1 1) and (1 0 0) surfaces of LaB6 through infrared spectroscopy of adsorbed CO. In: Surface Science. 2009 ; Vol. 603, No. 19. pp. 3011-3020.
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AU - Tillekaratne, Aashani

AU - Ge, Qingfeng

AU - Oshima, Chuhei

AU - Otani, Shigeki

AU - Trenary, Michael

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N2 - The adsorption of carbon monoxide on the LaB6(1 0 0) and LaB6(1 1 1) surfaces was studied experimentally with the techniques of reflection absorption infrared spectroscopy and X-ray photoelectron spectroscopy. The interaction of CO with the two surfaces was also studied with density functional theory. Both surfaces adsorb CO molecularly at low temperatures but in markedly different forms. On the LaB6(1 1 1) surface CO initially adsorbs at 90 K in a form that yields a CO stretching mode at 1502-1512 cm-1. With gentle annealing to 120 K, the CO switches to a bonding environment characterized by multiple CO stretch values from 1980 to 2080 cm-1, assigned to one, two, or three CO molecules terminally bonded to the B atoms of a triangular B3 unit at the (1 1 1) surface. In contrast, on the LaB6(1 0 0) surface only a single CO stretch is observed at 2094 cm-1, which is assigned to an atop CO molecule bonded to a La atom. The maximum intensity of the CO stretch vibration on the (1 0 0) surface is higher than on the (1 1 1) surface by a factor of 5. This difference is related to the different orientations of the CO molecules on the two surfaces and to reduced screening of the CO dynamic dipole moment on the (1 0 0) surface, where the bonding occurs further from the surface plane. On LaB6(1 0 0), XPS measurements indicate that CO dissociates on the surface at temperatures above 400 K.

AB - The adsorption of carbon monoxide on the LaB6(1 0 0) and LaB6(1 1 1) surfaces was studied experimentally with the techniques of reflection absorption infrared spectroscopy and X-ray photoelectron spectroscopy. The interaction of CO with the two surfaces was also studied with density functional theory. Both surfaces adsorb CO molecularly at low temperatures but in markedly different forms. On the LaB6(1 1 1) surface CO initially adsorbs at 90 K in a form that yields a CO stretching mode at 1502-1512 cm-1. With gentle annealing to 120 K, the CO switches to a bonding environment characterized by multiple CO stretch values from 1980 to 2080 cm-1, assigned to one, two, or three CO molecules terminally bonded to the B atoms of a triangular B3 unit at the (1 1 1) surface. In contrast, on the LaB6(1 0 0) surface only a single CO stretch is observed at 2094 cm-1, which is assigned to an atop CO molecule bonded to a La atom. The maximum intensity of the CO stretch vibration on the (1 0 0) surface is higher than on the (1 1 1) surface by a factor of 5. This difference is related to the different orientations of the CO molecules on the two surfaces and to reduced screening of the CO dynamic dipole moment on the (1 0 0) surface, where the bonding occurs further from the surface plane. On LaB6(1 0 0), XPS measurements indicate that CO dissociates on the surface at temperatures above 400 K.

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