First-principles molecular dynamics study of CO adsorption on the Si(001) surface

Imamura, Yutaka; Matsui, Naoya; Morikawa, Yoshitada; Hada, Masahiko; Kubo, Toshitaka; Nishijima, Michiharu; Nakatsuji, Hiroshi

doi:10.1016/s0009-2614(98)00151-1

Cited by 21 publications

(11 citation statements)

References 14 publications

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“…5,9 The adsorption of CO on the Si(100)-2×1 surface has been investigated recently using first principles quantum chemical methods, 11 molecular dynamics calculations, 12 and ab initio molecular orbital and density functional methods. 13 Hu et al 11 observed a nonthermally accessible phase for CO on the Si-(100) surface using an energetic molecular beam of CO.…”

Section: Introductionmentioning

confidence: 99%

“…There have been several studies conducted to investigate the interaction of CO with Si single-crystal surfaces [1][2][3][4][5][6][7][8][9][10] including the measurement for the vibrational spectrum of the adsorbed CO on Si(100)-2×1, first reported by Bu et al 9 The results of these studies indicate that while CO adsorbs weakly on the reconstructed Si(100)-2×1 surface, it does not adsorb on the reconstructed Si(111)-7×7 surface even under very highexposure conditions. 5,9 The adsorption of CO on the Si(100)-2×1 surface has been investigated recently using first principles quantum chemical methods, 11 molecular dynamics calculations, 12 and ab initio molecular orbital and density functional methods. 13 Hu et al 11 observed a nonthermally accessible phase for CO on the Si-(100) surface using an energetic molecular beam of CO.…”

Section: Introductionmentioning

confidence: 99%

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A Model Study of CO−CO Adsorbate Interaction on Si(100)-2×1

Bacalzo-Gladden

Lin

1999

J. Phys. Chem. B

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The CO-CO adsorbate interaction on Si(100)-2×1 has been investigated with ab initio molecular orbital and hybrid density functional theory calculations using cluster models of the surface. Different adsorption combinations for one and two CO molecules on single-and double-dimer cluster models, Si 9 H 12 and Si 15 H 16 , respectively, are described. Our calculations indicate that the second CO molecule is physisorbed on the same surface Si dimer where the first CO molecule is chemisorbed. The chemisorption of the first CO molecule induces a change in the charge of the surface Si dimer atoms which inhibits further adsorbate-surface interaction. The dissociation energy of the physisorbed second CO molecule is less than 1 kcal/mol. Adsorption of the second CO molecule on the second Si dimer is energetically preferred over coadsorption of CO on the same Si dimer. The 2OC-normal.d14 structure is the most stable configuration, with the two CO molecules adsorbed diagonally across the two Si dimers. The dissociation energy of the chemisorbed second CO molecule in the 2OC-normal.d14 structure is 13.8 kcal/mol, about 4 kcal/mol less stable than the first adsorbed CO. Adsorption of two CO molecules in a bridge configuration indicates a weak surface-adsorbate and/or adsorbate-adsorbate interaction. The dissociation energy of the single chemisorbed CO in the bridged state is 5.0 kcal/mol while that of the second CO is 1.7 kcal/mol. A mixed configuration, i.e., OC-normal with OC-bridge, was found to be unstable based on the Si 15 H 16 surface model.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A Model Study of CO−CO Adsorbate Interaction on Si(100)-2×1

Bacalzo-Gladden

Lin

1999

J. Phys. Chem. B

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“…8 Weak molecular adsorption with a TPD peak at a temperature of 180 K is observed. Imamura et al 10 carried out slab calculations using a density-functional theory/ generalized gradient approximation ͑DFT/GGA͒ code. Hu et al 9 observed that a second CO adsorption state can be populated by dosing CO with a higher translational energy using a molecular beam.…”

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confidence: 99%

The surprisingly short vibrational lifetime of the internal stretch of CO adsorbed on Si(100)

Laß

Han

Hasselbrink

2005

The Journal of Chemical Physics

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Picosecond sum-frequency generation spectroscopy has been employed to study the dynamics of the internal stretch vibration of CO adsorbed on a Si(100) surface. Using the IR pump-sum-frequency generation probe method, the vibrational lifetime of the C-O stretch vibration has been determined to be 2.3+/-0.5 ns. Within the experimental error limits, the identical lifetime was observed for 12C16O and 13C16O. No strong dependency on the carrier density in the substrate, inferred from measurements using differently doped crystals, was observed.

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“…A second CO adsorption state with a stretch mode at 1697 cm À1 was found by Hu et al when dosing molecules from a molecular beam with higher translational energies [15]. Based on theoretical studies (cluster calculations [14] and DFT/GGA slab calculations [16]) two different adsorption sites were proposed, namely an end-on position on the lower Si dimer atom (the thermally accessible CO adsorption site), and a bridging position over the two Si atoms of a dimer (the site accessible by fast CO molecules). In the meantime, the first adsorption site has been confirmed by STM.…”

Section: Introductionmentioning

confidence: 87%