分子動態模擬與時間相關函數在表面化學反應的理論研究

機構典藏 > College of Sciences > Graduate Institute & Department of Chemistry > Research Paper > Item 987654321/46946

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Title:	分子動態模擬與時間相關函數在表面化學反應的理論研究
Other Titles:	Theoretical Study of Surface Chemical Reaction Using Molecular Dynamics Simulations and Time-Correlation Functions
Authors:	林志興
Contributors:	淡江大學化學學系
Keywords:	分子動態模擬;時間相關函數;紅外線光譜;密度泛函理論;半導體表面;Molecular Dynamics;Autocorrelation Function;Infrared Spectrum;Density Functional Theory;Semiconductor Surface
Date:	2009
Issue Date:	2010-04-15 15:38:54 (UTC+8)
Abstract:	本研究預計開發一套基於第一原理密度泛函理論再配合分子動態模擬與時間相關函數而延伸出的振動光譜分析工具,來幫助瞭解半導體表面、金屬表面的化學反應.這套工具是藉由分析第一原理分子動態模擬(ab initio Molecular Dynamics)的計算結果，蒐集計算所關注的物理量，諸如velocity、dipole moment 等…，隨動態模擬time step 變化所得之時間相關函數(time correlation function, TCF)，並且透過Fourier Transform 得到與頻率相關的資訊。再搭配控制系統溫度的改變與部分結構限制分子動態模擬，可進一步研究氣相分子在半導體表面的解離吸附與金屬表面的催化反應途徑中的時間相關函數的變化。我們將首先使用產生模擬振動光譜模式的時間相關函數.並計畫首先以有機分子紅外線光譜的模擬作為第一步，進而發展至半導體表面與金屬表面吸附的反射-吸收紅外線光譜(RAIRS)模擬，最後再進一步透過計算分子內部座標運動的自動相關函數，可以指出振動光譜吸收帶的來源，建立模擬光譜資料庫。 We propose to develop an analytical tool based on Density Functional Theory(DFT), Molecular Dynamics(MD) simulation and time correlation function for studying the vibrational motion of adsorbate on semiconductor surface and metal surface. This tool generates frequency-related quantities through the Fourier Transform of calculated time correlation function of dynamical variables such as velocity, dipole moment etc. obtained by the ab initio Molecular Dynamics simulation. By controlling the simulation temperature and applying the partial structural constrained molecular dynamics simulation, we can investigate further insight into the variation of the time correlation function for the dissociative adsorption of gas on the semiconductor surface, the variation of the time correlation function for the catalytic reaction on metal surface. We will first use possible time correlation function schemes to simulate the IR spectrum of organic molecules. Then our development of the vibrational spectrum simulation will be applied to the adsorption of semiconductor and metal surface to simulate the Reflection-Absorption IR Spectroscopy (RAIRS). In addition, we also will develop a technique to assign our calculated vibrational spectrum by calculating the time correlation function of the motion of the internal coordinate of the system in order to build a spectrum database.
Appears in Collections:	[Graduate Institute & Department of Chemistry] Research Paper

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