In order to explore the effect of different B content on the magnetic properties of amorphous alloy Co-Ni-B system, based on the existing Co-Ni atomic ratio, different B atom numbers were selected to construct the cluster Co3NiB and cluster Co3NiB2. Based on density functional theory method, the cluster models were constructed under the level of B3LYP/Lanl2dz by using the Gaussian09 and Multiwfn programs. By analyzing the number of unpaired electrons and density-of-states maps of s, p and d orbitals in different cluster models, it is found that regardless of the single-boron model or the double-boron model, the magnetic properties of clusters are mainly determined by the spin-up alpha electron in d orbitals. After analyzing the density-of-states maps, it is revealed that the alpha and beta electrons could convert to each other under certain conditions, and energy for the convention is different in different orbitals. From the perspective of electron spin density, the results show that in all configurations, the electrons of s orbitals will change spin direction somewhere, but not in d orbitals. The p orbitals electrons that have never been explored will change spin direction somewhere, which can convincingly prove and supplement the conclusions of Stern-Gerlach experiment from a theoretical perspective.- DOI:10.3969/j.issn.1000-1565.2020.06.006硼元素含量对非晶态合金Co-Ni-B磁性的影响方志刚,秦渝,张伟,廖薇,许友(辽宁科技大学 化学工程学院,辽宁 鞍山 114051)摘 要:为探究不同B元素含量对非晶态合金Co-Ni-B体系磁学性质的影响,在已有Co-Ni原子比例基础上分别构建出单硼模型Co3NiB与双硼模型Co3NiB2.基于密度泛函理论在B3LYP/Lanl2dz水平下运用Gaussian09和Multiwfn程序对各团簇模型进行相关理论计算,通过着重分析不同团簇模型s、p、d轨道上未成对电子数和态密度图发现,无论是单硼模型还是双硼模型,团簇的磁性均主要由d轨道中自旋向上的α成单电子贡献;仔细研究团簇的态密度图发现,α电子与β电子在一定条件下可以相互转化,且针对不同的轨道使电子自旋方向发生改变的能量值不同;从电子自旋态密度入手对团簇进行分析发现,所有构型s轨道一定会在某处发生电子自旋方向的改变,d轨道则无此现象,而从未被探究过的p轨道同s轨道一样,其上电子的自旋方向一定会在某处发生改变,这从理论上对Stern-Gerlach实验的结论进行了有力的论证与补充.关键词:非晶态合金Co-Ni-B;硼元素含量;态密度;磁学性质;Stern-Gerlach实验;密度泛函理论中图分类号:O641.12 文献标志码:A 文章编号:1000-1565(2020)06-0597-09Effect of boron content on magnetic properties of amorphous alloy Co-Ni-BFANG Zhigang, QIN Yu, ZHANG Wei, LIAO Wei, XU You(School of Chemical Engineering,University of Science and Technology Liaoning,Anshan 114051,China)Abstract: In order to explore the effect of different B content on the magnetic properties of amorphous alloy Co-Ni-B system, based on the existing Co-Ni atomic ratio, different B atom numbers were selected to construct the cluster Co3NiB and cluster Co3NiB2. Based on density functional theory method, the cluster models were constructed under the level of B3LYP/Lanl2dz by using the Gaussian09 and Multiwfn programs. By analyzing the number of unpaired electrons and density-of-states maps of s, p and d orbitals in different cluster models, it is found that regardless of the single-boron model or the double-boron model, the magnetic properties of clusters are mainly determined by the spin-up alpha electron in d orbitals. After analyzing the density-of-states maps, it is revealed that the alpha and beta electrons could convert to each other under certain conditions, and energy for the convention is different in different orbitals. From the perspective of electron spin density, the results show that in all configurations, the electrons of s orbitals will change spin direction somewhere, but not in d orbitals. The p orbitals electrons that have never been explored will change spin direction somewhere, which can convincingly prove and supplement the conclusions of Stern-Gerlach experiment from a theoretical perspective.- 收稿日期:2020-01-10 基金项目:国家自然科学基金重点资助项目(51634004);国家级大学生创新创业训练计划(202010146009;202010146016);辽宁省大学生创新创业训练计划(202010146015;202010146052;202010146059) 第一作者:方志刚(1964—),男,辽宁鞍山人,辽宁科技大学教授,博士生导师,主要从事量子化学、物理化学及表面催化方面研究.E-mail:lnfzg@163.com第6期方志刚等:硼元素含量对非晶态合金Co-Ni-B磁性的影响
FANG Zhigang
,
QIN Yu
,
ZHANG Wei
,
LIAO Wei
,
XU You
. Effect of boron content on magnetic properties of amorphous alloy Co-Ni-B[J]. Journal of Hebei University(Natural Science Edition), 2020
, 40(6)
: 597
-605
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DOI: 10.3969/j.issn.1000-1565.2020.06.006
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