| 非晶态合金Fe_(40)Co_(40)P_(20)局域结构及电子性质 |
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| 引用本文： | 班红艳,庞宏伟,张晓瑞,方志刚.非晶态合金Fe_(40)Co_(40)P_(20)局域结构及电子性质[J].鞍山科技大学学报,2011(3). |
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| 作者姓名： | 班红艳 庞宏伟 张晓瑞 方志刚 |
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| 作者单位： | 辽宁科技大学化学工程学院; |
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| 基金项目： | 辽宁科技大学青年科学基金资助项目(2010Y06) |
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| 摘 要： | 利用密度泛函理论(DFT)方法,在B3LYP/Lanl2dz水平下,对原子簇Fe2Co2P中40种可能存在构型在二、四重态下进行全参数优化和频率验证,获得了18种稳定构型,分别对其能量、几何参数和电子性质进行了详细分析。结果显示:原子簇Fe2Co2P能够稳定存在的几何构型中既得到了单帽四面体和三角双锥的立体构型,又得到了五边形和菱形的平面构型;原子簇Fe2Co2P中金属和类金属之间的成键立体构型强于平面构型,立体构型中成键主要是由金属和类金属提供的,平面构型中金属与类金属之间及金属与金属之间对成键的影响相差不大;从电子性质得出影响因素主要是几何构型及金属与类金属的成键数目,P所带相对电荷量与其周围成键金属原子数成正比。
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| 关 键 词： | 非晶态合金Fe40Co40P20 密度泛函理论(DFT) 局域结构 |
Study on local structure and electron property of amorphous alloy Fe_(40)Co_(40)P_(20) |
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| BAN Hong-yan,PANG Hong-wei,ZHANG Xiao-rui,FANG Zhi-gang.Study on local structure and electron property of amorphous alloy Fe_(40)Co_(40)P_(20)[J].Journal of Anshan University of Science and Technology,2011(3). |
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| Authors: | BAN Hong-yan PANG Hong-wei ZHANG Xiao-rui FANG Zhi-gang |
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| Institution: | BAN Hong-yan,PANG Hong-wei,ZHANG Xiao-rui,FANG Zhi-gang (School of Chemical Engineering,University of Science and Technology Liaoning,Anshan 114051,China) |
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| Abstract: | With density functional theory at B3LYP/Lanl2dz level,forty clusters Fe2Co2P models likely to exist are optimized and analyzed in duplicate and quadruple states respectively,and eighteen stable configurations are obtained.The energies,geometry parameters,electron property in duplicate and quadruple states are analyzed and discussed in detail.The results show that it obtains not only the spatial configurations including triangle dipyramid and single-cap tetrahedron,but also plane configurations including pen... |
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| Keywords: | amorphous alloy Fe40Co40P20 DFT local structure |
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