| 非晶态合金Co80P20体系局域结构及稳定性的DFT研究 |
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| 引用本文： | 曹理军,方志刚,杜波,田新岩,朱晓明. 非晶态合金Co80P20体系局域结构及稳定性的DFT研究[J]. 化学世界, 2011, 52(1): 5-9 |
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| 作者姓名： | 曹理军 方志刚 杜波 田新岩 朱晓明 |
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| 作者单位： | 辽宁科技大学化学工程学院,辽宁,鞍山,114051 |
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| 基金项目： | 辽宁科技大学科学研究计划资助(2010001) |
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| 摘 要： | 利用含相关校正能的DFT方法在B3LYP/Lan12dz水平下,对原子簇模型Co<,4>P<,30>余种可能存在构型在二、四、六重态下进行全参数优化和频率计算,确定了8种稳定构型.从其能量、结合能、几何参数、过渡态及成键等方面对其稳定构型分析,结果显示,8种稳定构型主要是三角双锥和类螺旋桨两种结构,在二重态和四重态中最...
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| 关 键 词： | 非晶态合金Co80P20 原子簇 局域结构 密度泛函理论(DFT) |
DFT Study on Local Structure and Stability of Amorphous Co80P20 Alloy |
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| CAO Li-jun,FANG Zhi-gang,DU Bo,TIAN Xin-yang,ZHU Xiao-ming. DFT Study on Local Structure and Stability of Amorphous Co80P20 Alloy[J]. Chemical World, 2011, 52(1): 5-9 |
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| Authors: | CAO Li-jun FANG Zhi-gang DU Bo TIAN Xin-yang ZHU Xiao-ming |
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| Affiliation: | CAO Li-jun,FANG Zhi-gang,DU Bo,TIAN Xin-yang,ZHU Xiao-ming(School of Chemical Engineering,Liaoning University of Science and Technology,Liaoning Anshan 114051,China) |
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| Abstract: | With the level of B3LYP/Lanl2dz of density functional theory,more than thirty Co_4P cluster models likely to exist were optimized in duplicate,quadruple and sextuple states,and eight stable configurations were gained.The energy,binding energy,geometry parameter,transition states and bond of the eight stable configurations were analyzed.The results show that eight stable configurations are mostly triangle dipyramids and quasi screw propellers.In duplicate and quadruple states the most stable configurations a... |
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| Keywords: | amorphous alloy Co(80)P(20) cluster local structure DFT(density functional theory) |
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