會議論文

標題 Reaction dynamics study for C-Br bond breaking within BrH2C-C-=C(ads) adsorbed on Ag(111) surface: Ab initio molecular dynamics approach
學年 106
學期 2
發表日期 2018/07/02
作品名稱 Reaction dynamics study for C-Br bond breaking within BrH2C-C-=C(ads) adsorbed on Ag(111) surface: Ab initio molecular dynamics approach
作品名稱(其他語言)
著者 Jyh Shing Lin
作品所屬單位
出版者
會議名稱 The International Summer workShop 2018 on First-Principles Electronic Structure Calculations (ISS2018)
會議地點 University of Tokyo, Japan
摘要 The reaction dynamics for C–Br bond breaking within BrH2C–CºCH(ads) adsorbed on Ag(111) surface has been investigated by combining density functional theory-based molecular dynamics (DFTMD) simulations with short-time Fourier transform (STFT) analysis of the dipole moment autocorrelation function. Firstly, the initial perpendicular orientation of adsorbed BrH2C–CºCH(ads) with a stronger C–Br bond will undergo dynamic rotation leading to the final parallel orientation of BrH2C–CºCH(ads) to cause the C–Br bond breaking, namely, an indirect dissociation pathway. Secondly, the initial parallel orientation of adsorbed BrH2C–CºC(ads) with a weaker C–Br bond will directly cause the C–Br scission within BrH2C–CºCH(ads), namely, a direct dissociation. To further investigate the evolution of different vibrational modes of BrH2C–CºCH(ads) along these two reaction pathways, the STFT analysis is performed to illustrate that the infrared (IR) active peaks of BrH2C–CºCH(ads) such as vCH2 [2956 cm-1(s) and 3020 cm-1(as)], vºCH (3320 cm-1) and vCºC (2150 cm-1) gradually vanish as the rupture of C–Br bond occurs and then the resulting IR active peaks such as C=C=C (1812 cm-1), w-CH2 (780 cm-1) and d-CH (894 cm-1) appear due to the formation of H2C=C=CH(ads) which are in a good agreement with experimental reflection adsorption infrared spectrum (RAIRS) at temperatures of 110 and 200 K, respectively.
關鍵字 Ag(111) surface;DFTMD;Fourier transform;Autocorrelation Function
語言 英文
收錄於
會議性質 國際
校內研討會地點
研討會時間 20180702~20180712
通訊作者
國別 日本
公開徵稿
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