TY - JOUR

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

N1 - Funding Information:
This research is supported by the National Science Council. Many of the computations in this Letter were carried out on NCHC computers.

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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U2 - 10.1016/S0009-2614(00)00012-9

DO - 10.1016/S0009-2614(00)00012-9

M3 - Article

AN - SCOPUS:0002880131

SN - 0009-2614

VL - 318

SP - 7

EP - 14

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -