### Abstract

Electron-hole pair excitations upon atom impact on a metal surface are studied in a framework of a one-dimensional independent-electron model. The method employed treats electron dynamics quantum mechanically and the atom motion classically, and the two are coupled through the time-dependent self-consistent field (TDSCF) approximation. A variational method is used to calculate the time evolution of the electronic wave packet. Calculations were carried out for the colliders. He, Ar and H; the surface parameters were chosen to model Li. Some of the results obtained are: (1) Electron excitation by H is much more efficient than for a rare-gas collider. Experimental search for hole-pair excitations should thus be best pursued with H as a collider. (2) At 0 K surface temperature ΔE/E, the fraction of collision energy converted to hole-pair excitations, decreases as the collision energy increases for energies up to ≈ 1 eV. At collision energy E = 0.01 eV, the fraction of energy transferred is ≈ 0.2% for He and ≈ 10% for H. (3) Atom trapping due to energy transfer to electrons occurs with high probability (50-100%) at sufficiently low collision energies. Ar trapping takes place at energies below 1 K and H trapping below 20 K. (4) The calculations show a pronounced transition from atom de-excitation to atom excitation by electron-hole pairs as surface temperature increases. (5) Perturbation theory is tested against the present method. It breaks down mainly for trapping and for temperature effects.

Original language | English |
---|---|

Pages (from-to) | 527-550 |

Number of pages | 24 |

Journal | Surface Science |

Volume | 137 |

Issue number | 2-3 |

DOIs | |

Publication status | Published - Feb 2 1984 |

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### ASJC Scopus subject areas

- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Surfaces and Interfaces

### Cite this

*Surface Science*,

*137*(2-3), 527-550. https://doi.org/10.1016/0039-6028(84)90528-4

**Dynamics of metal electron excitation in atom-surface collisions : A quantum wave packet approach.** / Kirson, Z.; Gerber, R. B.; Nitzan, A.; Ratner, Mark A.

Research output: Contribution to journal › Article

*Surface Science*, vol. 137, no. 2-3, pp. 527-550. https://doi.org/10.1016/0039-6028(84)90528-4

}

TY - JOUR

T1 - Dynamics of metal electron excitation in atom-surface collisions

T2 - A quantum wave packet approach

AU - Kirson, Z.

AU - Gerber, R. B.

AU - Nitzan, A.

AU - Ratner, Mark A

PY - 1984/2/2

Y1 - 1984/2/2

N2 - Electron-hole pair excitations upon atom impact on a metal surface are studied in a framework of a one-dimensional independent-electron model. The method employed treats electron dynamics quantum mechanically and the atom motion classically, and the two are coupled through the time-dependent self-consistent field (TDSCF) approximation. A variational method is used to calculate the time evolution of the electronic wave packet. Calculations were carried out for the colliders. He, Ar and H; the surface parameters were chosen to model Li. Some of the results obtained are: (1) Electron excitation by H is much more efficient than for a rare-gas collider. Experimental search for hole-pair excitations should thus be best pursued with H as a collider. (2) At 0 K surface temperature ΔE/E, the fraction of collision energy converted to hole-pair excitations, decreases as the collision energy increases for energies up to ≈ 1 eV. At collision energy E = 0.01 eV, the fraction of energy transferred is ≈ 0.2% for He and ≈ 10% for H. (3) Atom trapping due to energy transfer to electrons occurs with high probability (50-100%) at sufficiently low collision energies. Ar trapping takes place at energies below 1 K and H trapping below 20 K. (4) The calculations show a pronounced transition from atom de-excitation to atom excitation by electron-hole pairs as surface temperature increases. (5) Perturbation theory is tested against the present method. It breaks down mainly for trapping and for temperature effects.

AB - Electron-hole pair excitations upon atom impact on a metal surface are studied in a framework of a one-dimensional independent-electron model. The method employed treats electron dynamics quantum mechanically and the atom motion classically, and the two are coupled through the time-dependent self-consistent field (TDSCF) approximation. A variational method is used to calculate the time evolution of the electronic wave packet. Calculations were carried out for the colliders. He, Ar and H; the surface parameters were chosen to model Li. Some of the results obtained are: (1) Electron excitation by H is much more efficient than for a rare-gas collider. Experimental search for hole-pair excitations should thus be best pursued with H as a collider. (2) At 0 K surface temperature ΔE/E, the fraction of collision energy converted to hole-pair excitations, decreases as the collision energy increases for energies up to ≈ 1 eV. At collision energy E = 0.01 eV, the fraction of energy transferred is ≈ 0.2% for He and ≈ 10% for H. (3) Atom trapping due to energy transfer to electrons occurs with high probability (50-100%) at sufficiently low collision energies. Ar trapping takes place at energies below 1 K and H trapping below 20 K. (4) The calculations show a pronounced transition from atom de-excitation to atom excitation by electron-hole pairs as surface temperature increases. (5) Perturbation theory is tested against the present method. It breaks down mainly for trapping and for temperature effects.

UR - http://www.scopus.com/inward/record.url?scp=0001420398&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001420398&partnerID=8YFLogxK

U2 - 10.1016/0039-6028(84)90528-4

DO - 10.1016/0039-6028(84)90528-4

M3 - Article

AN - SCOPUS:0001420398

VL - 137

SP - 527

EP - 550

JO - Surface Science

JF - Surface Science

SN - 0039-6028

IS - 2-3

ER -