| A DFT Study of Alkenes and Alkynes Reacting with H-GaN （0001） Surface |
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| 引用本文： | 胡春丽,陈勇,李俊篯,章永凡.A DFT Study of Alkenes and Alkynes Reacting with H-GaN （0001） Surface[J].结构化学,2009,28(1):125-131. |
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| 作者姓名： | 胡春丽 陈勇 李俊篯 章永凡 |
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| 作者单位： | Department of Chemistry,Fuzhou University,Fuzhou,Fujian 350002,China
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| 摘 要： | The addition reactions of alkenes and alkynes to the H-terminated GaN （0001） surface with a Ga dangling-bond have been studied employing periodic density functional theory （PDFT） calculations. Detailed information on the reaction pathways of these alkenes and alkynes with H-GaN （0001） surface is provided, which indicates that the reactions contain two steps separated by the metastable intermediates： elementary addition reaction and H-abstraction process. From the energy curves, the reactions are clearly viable in the cases of ethene, styrene and phenylacetylene; while for ethyne, the H-abstraction barrier is higher than the desorption barrier of the intermediate, so the adsorbed C2H2 in intermediate is more likely to be desorbed back into the gas phase than to form a stable adsorbed species. Furthermore, it is obvious that for either alkenes or alkynes, the systems substituted by phenyl have more stable intermediates because π conjugation could improve their stabilities.
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| 关 键 词： | 烯烃 炔 氮化镓 DFT 反应路线 |
A DFT Study of Alkenes and Alkynes Reacting with H-GaN (0001) Surface |
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| HU Chun-Li,CHEN Yong,LI Jun-Qian,ZHANG Yong-Fan.A DFT Study of Alkenes and Alkynes Reacting with H-GaN (0001) Surface[J].Chinese Journal of Structural Chemistry,2009,28(1):125-131. |
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| Authors: | HU Chun-Li CHEN Yong LI Jun-Qian ZHANG Yong-Fan |
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| Institution: | Department of Chemistry,Fuzhou University,Fuzhou,Fujian 350002,China |
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| Abstract: | The addition reactions of alkenes and alkynes to the H-terminated GaN(0001) surface with a Ga dangling-bond have been studied employing periodic density functional theory (PDFT)calculations.Detailed information on the reaction pathways of these alkenes and alkynes with H-GaN(0001) surface is provided.which indicates that the reactions contain two steps separated by the memsmble intermediates:elementary addition reaction and H-abstraction process.From the energy curves,the reactions are clearly viable in the cases of ethene,styrene and phenylacetylene;while for ethyne,the H-abstraction barrier is higher than the desorption barrier of the intermediate,SO the adsorbed C2H2 in interme Miate is more likely to be desorbed back into the gas phase than to form a stable adsorbed species.Furthermore.it is obvious that for either alkenes or alkynes,the systems substituted by phenyl have more stable intermediates becauseπconjugation could improve their stabilities. |
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| Keywords: | alkenes alkynes H-GaN(0001)surface DFT reaction pathway |
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