| 金属石墨层间化合物的量子化学和热力学研究 |
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| 引用本文： | 张桂玲,戴柏青,韦永德. 金属石墨层间化合物的量子化学和热力学研究[J]. 高等学校化学学报, 2002, 23(10): 1907-1910 |
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| 作者姓名： | 张桂玲 戴柏青 韦永德 |
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| 作者单位： | 1. 哈尔滨师范大学化学系, 哈尔滨 15080;2. 哈尔滨工业大学应用化学系, 哈尔滨 150001 |
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| 基金项目： | 国家自然科学基金 (批准号 :5 95 72 0 2 3 )资助 |
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| 摘 要： | 采用量子化学密度泛函B3LYP方法,对碱金属、碱土金属和过渡金属石墨层间化合物(A-GIC,AE-GIC和T-GIC)进行计算.从原子净电荷、Mulliken重叠布居和轨道电子数等角度讨论了A-GIC和AE-GIC的电子结构与成键特性,初步阐明了结构与性能的关系.根据计算结果,结合热力学分析,讨论实验上尚未知的过渡金属石墨层间化合物合成的可能性.
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| 关 键 词： | 金属石墨层间化合物 B3LYP计算 电子结构 热力学分析 |
| 文章编号： | 0251-0790(2002)10-1907-04 |
| 收稿时间： | 2001-11-12 |
Quantum Chemical and Thermodynamic Studies on the Graphite Intercalation Compounds of Metals |
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| ZHANG Gui-Ling ,,DAI Bai-Qing ,,WEI Yong-De. Quantum Chemical and Thermodynamic Studies on the Graphite Intercalation Compounds of Metals[J]. Chemical Research In Chinese Universities, 2002, 23(10): 1907-1910 |
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| Authors: | ZHANG Gui-Ling DAI Bai-Qing WEI Yong-De |
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| Affiliation: | 1. Department of Chemistry, Harbin Normal University, Harbin 150080, China;2. Department of Applied Chemistry, Harbin Institute of Teconology, Harbin 150001, China |
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| Abstract: | The B3LYP calculation of DFT method was employed to calculate graphite intercalation compounds of alkali metals, alkaline earth metals and transition metals (A-GIC, AE-GIC and T-GIC). According to the atomic net charges, Mulliken overlap populations and electron numbers of valence obitals, the electronic structures and bonding characters were discussed to clarify the relations between structure and function of A-GIC and AE-GIC. From the B3LYP and the thermodynamic calculated results, the synthesis possibilities of T-GIC (unknown in experiments) were also analysed. |
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| Keywords: | Graphite intercalation compounds of metals B3LYP calculation Electronic structure Thermodynamic analyse |
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