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引用本文格式: Chen Zhao-Hua,zhai xiaoxia,wang guangliang,xie zun. First-principles study on the lanthanide endohedral magnetic Si nanowire [J]. J. At. Mol. Phys., 2019, 36: 594 (in Chinese) [陈朝华,翟晓霞,王广亮,谢尊. 内嵌镧原子的磁性硅纳米线的第一性原理研究 [J]. 原子与分子物理学报, 2019, 36: 594]
 
内嵌镧原子的磁性硅纳米线的第一性原理研究
First-principles study on the lanthanide endohedral magnetic Si nanowire
摘要点击 260  全文点击 91  投稿时间:2018-09-05  修订日期:2018-09-27
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DOI编号   
中文关键词   密度泛函理论  硅纳米线  电子结构  磁特性
英文关键词   Density functional theory  Si nanowire  electronic structures  magnetic properties
基金项目   河北省自然科学基金(A2018205174)
作者单位E-mail
陈朝华 石家庄理工职业学院通识教育学院 chenzhaohua66@126.com 
翟晓霞 石家庄理工职业学院通识教育学院  
王广亮 石家庄理工职业学院通识教育学院  
谢尊 河北师范大学物理科学与信息工程学院  
中文摘要
    基于密度泛函理论,系统研究了由两个La@Si16组装而成的高度稳定的管状二聚体La2@Si32团簇.电子结构分析显示,内嵌La原子诱导的类sp2杂化对于提高管状Si32的稳定性至关重要.Mülliken布局分析显示,La2@Si32的总磁矩为2 μB,主要来源于两个La原子和第三、第六层的八个Si原子;电荷是由Si原子转移到了La原子上.此外,通过连接一系列La2@Si32单体而获得了一类组装的硅纳米线La@SiNW,研究结果显示La@SiNW具有金属导电特性,其总磁矩为2 μB.上述特征暗示具有磁性的La2@Si32和La@SiNW可能在自旋电子器件和高密度磁记录材料方面具有潜在的应用前景.
英文摘要
    A class of exceptionally stable dimer consisting of two endohedral La@Si16 cages, a tubular cluster La2@Si32, has been investigated systematically by using density functional theory. Electronic structure analysis demonstrates that the La atom is crucial to stabilizing the tubular Si32 due to the sp2-like hybridizations induced by the endohedral La atoms. Mülliken population analysis suggests that the total magnetic moment of La2@Si32 is 2 μB, the contributions to magnetism mainly come from the two La atoms and eight Si atoms in the third and the sixth layers. The charge always transfers from the each Si atom to La atoms. Furthermore, a type of assembled Si nanowire La@SiNW, constructed by concatenating a series of La2@Si32 units, is gained. It is found that the La@SiNW is of metallic conductive character and has the total magnetic moment of 2 μB. The above characteristics suggest that the magnetic La2@Si32 and La@SiNW may have potential applications in the fields of the future spintronic devices and high-density magnetic storage materials.

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