| A DFT Study for NH3 Adsorption on the GaN （0001） Surface |
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| 引用本文： | 吕乃霞,徐艺军,陈文凯,章永凡,李俊篯. A DFT Study for NH3 Adsorption on the GaN （0001） Surface[J]. 结构化学, 2004, 23(8): 845-849 |
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| 作者姓名： | 吕乃霞 徐艺军 陈文凯 章永凡 李俊篯 |
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| 作者单位： | Lü Nai-Xia XU Yi-Jun CHEN Wen-Kai② ZHANG Yong-Fan LI Jun-Qian② (Department of Chemistry，Fuzhou University，Fuzhou 350002，China) (State Key Laboratory of Structural Chemistry，Fuzhou 350002，China) |
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| 基金项目： | Supported by the National Natural Science Foundation of China (202730313) |
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| 摘 要： | 1 INTRODUCTION Recently, the reaction of NH3 with III-V com- pounds[1～5] has attracted much attention, especially for the wurtzite GaN, since NH3 is the predominant raw stuff for growing crystalline GaN by both of the most important growth techniques[6～9], i.e., organo- metallic chemical vapor deposition (OMCVD) and molecular-beam epitaxy (MBE). Experimentally, Shekhar et al.[2] reported the chemisorption and reaction of hydrogen and ammonia on the single- crystalline GaN (0001…
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| 关 键 词： | 二维傅立叶变换 氮化镓 表面吸附 氨水 化学吸附 |
A DFT Study for NH3 Adsorption on the GaN (0001) Surface |
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| Affiliation: | Department of Chemistry, Fuzhou University, Fuzhou 350002, China;State Key Laboratory of Structural Chemistry, Fuzhou 350002, China;Department of Chemistry, Fuzhou University, Fuzhou 350002, China;State Key Laboratory of Structural Chemistry, Fuzhou 350002, China;Department of Chemistry, Fuzhou University, Fuzhou 350002, China;State Key Laboratory of Structural Chemistry, Fuzhou 350002, China;Department of Chemistry, Fuzhou University, Fuzhou 350002, China;State Key Laboratory of Structural Chemistry, Fuzhou 350002, China;Department of Chemistry, Fuzhou University, Fuzhou 350002, China;State Key Laboratory of Structural Chemistry, Fuzhou 350002, China |
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| Abstract: | The ammonia adsorption on the GaN (0001) surface has been investigated by using DFT/B3LYP method combined with the cluster model approach. The dissociative adsorption of NH2 and H is found thermodynamically favored relative to the molecular NH3 adsorption by decreasing the total energy of 0.95 eV. The adsorption geometries of the molecular and dissociative NH3 are given in detail, among which the molecular NH3 bonds to the surface Ga with its lone electronic pair, and the N atom of NH2 adspecies forms the four-fold coordinated N by bridging two surface Ga atoms. |
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| Keywords: | GaN chemisorption NH3 cluster model DFT/B3LYP |
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