排序方式: 共有36条查询结果,搜索用时 109 毫秒
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为了从理论层面深入探究团簇 ConMoS(n=1~5)的电子性质、光学性质及磁性,弄清其内在关联,依据拓扑学原理和密度泛函理论,在B3LYP/def2-TZVP量子化学水平和多个自旋多重度下对该团簇进行结构优化并分析。结果表明:团簇ConMoS共有21种稳定构型;通过对NPA(自然布居分析,natural population analysis)电荷、静电势、亲电指数、电离势、光学电负性和折射率等分析得出,金属原子有高概率失去电子,非金属原子相对更容易得到电子,团簇Co5MoS中的构型5a在最稳定构型中有高的得失电子能力、反应活性和折射率,Co和Mo原子易发生亲核反应,S原子易发生亲电反应;对该团簇自旋布居数、原子磁矩、轨道磁矩和态密度分析发现,该团簇磁性主要由Co原子的d轨道提供,且团簇Co3MoS表现出了比其它尺寸团簇更为稳定和优异的磁性。最终得出团簇Co3MoS在磁性方面有较好的表现且构型5a在活性和光学领域有一定的潜力。 相似文献
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类金属P对原子簇NinB2(n=1~6) 性质影响的理论研究 总被引:2,自引:0,他引:2
依据实验事实设计组成可调的系列原子簇 NinBP、NinB2 (n = 1~6)模型, 利用密度泛函(DFT)方法在 B3LYP/Lanl2dz 水平上对所设计构型进行优化,得到各原子簇的最稳定构型,进而研究类金属元素 P 对非晶态合金 Ni-B 性质的影响。结果表明:三元非晶态合金 Ni–B–P 的稳定性强于二元非晶态合金 Ni-B;类金属 P 起到调节金属 Ni 原子 3d 轨道布居数的作用。这些均与实验结果一致,说明模型能反映合金的性质。 相似文献
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根据Co-B非晶态结构的短程有序、Co和B之间是较强的化学作用以及化学键理论,设计了ComB2 (m=1~4) 原子簇模型,用DFT方法对其进行高水平的量子化学计算,结果表明,模型体系ComB2 (m=1~4)中, B原子供给Co原子电子,这与非晶态合金的实验结果一致,同时存在B-B直接相连,为了比较,也选择了ConB (n=1~4)模型,计算结果与实验不符,说明ComB2(m=1~4)原子簇模型更能反映非晶态的结构特点. 相似文献
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With the level of B3LYP/Lanl2dz of density functional theory and advisable adsorption models designed, the adsorption properties of the most stable cluster of Ni2Fe2P were calculated, and four stable configurations with the adsorption of hydrogen were gained. The geometries and HOMO contributions of 3d orbital of metal atoms and energy level properties of adsorption configurations were concerned and their Infrared Spectrum were simulated and predicted. The bond lengths and bond orders and vibration frequencies concerned synthetically, the adsorption mechanisms of hydrogen molecular on amorphous alloys Ni40Fe40P20 surfaces were discussed in the microcosmic aspect. The hydrogen molecules adsorbing on the clusters were dissociated. In the clusters′ Infrared Spectrums of hydrogen adsorption, there were the vibration peaks with the frequency less than 500 cm-1 caused by metal atoms and other vibration peaks with the frequency more than 500 cm-1 caused by hydrogen atoms. Compared with the energy level DOS of the clusters before and after adsorption, it was found, that the new adsorption activity sites generated after the adsorption of hydrogen, as well as easy way for metal atoms providing electrons and participating subsequence reactions were gained. 相似文献
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