三明治结构Ta_n(B_3N_3H_6)_(n+1)团簇的磁性和量子输运性质  

The magnetic and quantum transport properties of sandwich-structured Ta_n(B_3N_3H_6)_(n+1) clusters

作　　者：张彩霞[1] 郭虹[2] 杨致[1] 骆游桦[2] 

机构地区：[1]太原理工大学物理与光电工程学院,太原030024 [2]河南大学物理与电子学院,开封475004

出　　处：《物理学报》2012年第19期157-163,共7页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:11104199)资助的课题~~

摘　　要：利用密度泛函理论和非平衡格林函数方法,本文对小尺寸团簇Ta_n(B_3N_3H_6)_(n+1)(n≤4)的磁性和量子输运性质进行了系统的研究.计算结果表明,此类体系采用三明治结构作为其基态并且具有较高的稳定性.体系的磁矩随团簇尺寸的增大而线性增大.当把Ta_n(B_3N_3H_6)_(n+1)团簇耦合到Au电极上时,形成的Au-Ta_n(B_3N_3H_6)_(n+1)-Au体系在有限偏压下展示出了较强的自旋过滤能力,因而可以被看做是一类新型的低维自旋过滤器.Using density functional theory and non-equilibrium Green＇s function technique, we investigate the magnetic and quantum trans- port properties of Tan（B3N3H6）n＋1 （n≤4） clusters. The results show that these clusters have sandwich structures as the ground states and their stabilities are all very high, and that the total magnetic moment increases linearly with cluster size increasing. When these sandwich clusters are coupled to Au electrodes, the Au-Tan（B3N3H6）n＋1-Au system could exhibit high spin-filter capability under finite bias voltage and can be viewed as a new kind of low-dimensional spin filter.

关 键 词：Tan(B3N3H6)n+1团簇 三明治结构 量子输运 

分 类 号：O561.2[理学—原子与分子物理]