Molecular dynamics simulation of hydrogen isotope-terminated silicon(111) and (110) surfaces: Calculation of vibrational energy relaxation rates of hydrogen isotope stretching modes

Ying-Chieh Sun, Hsiu Feng Lu, Ming Shun Ho

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Abstract

Molecular dynamics simulations of hydrogen isotope-covered silicon(111) and (110) surfaces based on the Bloch-Redfield theory were carried out to calculate the lifetimes of hydrogen isotope stretching modes on these two silicon surfaces at high temperatures. The computations gave lifetimes of 1700 and 500 ps for the Si-H stretches on H/Si(111) surface at 300 and 460 K, in good agreement with the experimental results of 950 and 550 ps, respectively. The calculations for the isotope Si-D,T stretches gave lifetimes on the time-scale of tens of picosecond at room temperature. Thermal effect and the precision of calculated lifetimes are discussed.

Original languageEnglish
Pages (from-to)7-14
Number of pages8
JournalChemical Physics Letters
Volume318
Issue number1-3
DOIs
Publication statusPublished - 2000 Feb 18

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hydrogen isotopes
Silicon
Isotopes
Stretching
Molecular dynamics
Hydrogen
molecular dynamics
life (durability)
Computer simulation
silicon
simulation
Thermal effects
energy
temperature effects
Temperature
isotopes
room temperature

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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title = "Molecular dynamics simulation of hydrogen isotope-terminated silicon(111) and (110) surfaces: Calculation of vibrational energy relaxation rates of hydrogen isotope stretching modes",
abstract = "Molecular dynamics simulations of hydrogen isotope-covered silicon(111) and (110) surfaces based on the Bloch-Redfield theory were carried out to calculate the lifetimes of hydrogen isotope stretching modes on these two silicon surfaces at high temperatures. The computations gave lifetimes of 1700 and 500 ps for the Si-H stretches on H/Si(111) surface at 300 and 460 K, in good agreement with the experimental results of 950 and 550 ps, respectively. The calculations for the isotope Si-D,T stretches gave lifetimes on the time-scale of tens of picosecond at room temperature. Thermal effect and the precision of calculated lifetimes are discussed.",
author = "Ying-Chieh Sun and Lu, {Hsiu Feng} and Ho, {Ming Shun}",
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T1 - Molecular dynamics simulation of hydrogen isotope-terminated silicon(111) and (110) surfaces

T2 - Calculation of vibrational energy relaxation rates of hydrogen isotope stretching modes

AU - Sun, Ying-Chieh

AU - Lu, Hsiu Feng

AU - Ho, Ming Shun

PY - 2000/2/18

Y1 - 2000/2/18

N2 - Molecular dynamics simulations of hydrogen isotope-covered silicon(111) and (110) surfaces based on the Bloch-Redfield theory were carried out to calculate the lifetimes of hydrogen isotope stretching modes on these two silicon surfaces at high temperatures. The computations gave lifetimes of 1700 and 500 ps for the Si-H stretches on H/Si(111) surface at 300 and 460 K, in good agreement with the experimental results of 950 and 550 ps, respectively. The calculations for the isotope Si-D,T stretches gave lifetimes on the time-scale of tens of picosecond at room temperature. Thermal effect and the precision of calculated lifetimes are discussed.

AB - Molecular dynamics simulations of hydrogen isotope-covered silicon(111) and (110) surfaces based on the Bloch-Redfield theory were carried out to calculate the lifetimes of hydrogen isotope stretching modes on these two silicon surfaces at high temperatures. The computations gave lifetimes of 1700 and 500 ps for the Si-H stretches on H/Si(111) surface at 300 and 460 K, in good agreement with the experimental results of 950 and 550 ps, respectively. The calculations for the isotope Si-D,T stretches gave lifetimes on the time-scale of tens of picosecond at room temperature. Thermal effect and the precision of calculated lifetimes are discussed.

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