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Inside Cover, Volume 34, Issue 31
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23480
Subject(s) - adsorption , cover (algebra) , autocorrelation , ethylene , fourier transform , physics , chemistry , crystallography , computer science , materials science , mathematics , quantum mechanics , engineering , statistics , mechanical engineering , organic chemistry , catalysis
The reaction dynamics of ethylene adsorption onto the Si(001) surface is studied by Yung Ting Lee and Jyh Shing Lin on page 2697 by combining density functional theory (DFT)‐based molecular dynamics simulations with a molecular adsorption sampling scheme for investigating reaction pathways and corresponding populations. The major reaction pathway is indirect adsorption, in which ethylene forms the π‐bond with the Si dimer and then turns into di‐σ‐bonded C 2 H 4(ads) . The spectrogram, constructed by the short‐time Fourier transform of the structural coordinate autocorrelation function (STFT‐SCAF), illustrates that the CC stretching mode of π‐bonded C 2 H 4(ads) shifts to the C–C stretching mode of di‐σ‐bonded C 2 H 4(ads) .