期刊
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
卷 88, 期 3, 页码 579-586出版社
SPRINGER HEIDELBERG
DOI: 10.1007/s00339-007-4046-1
关键词
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Based on potential-energy curves that were derived from ab initio calculations within the framework of many-body perturbation theory, mixed quantum-classical simulations have been performed to understand the dynamics of the photodesorption process of iodine from KI(100). Dissipation and recoil processes were included by adding a surface oscillator to the ab initio potentials. Using this approach, we reproduce and explain qualitatively the desorption spectrum and the kinetic energy distribution of the desorbing iodine.
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