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首页> 外文期刊>The Journal of Chemical Physics >Electronic structure of atomic Ti chains on semiconducting graphene nanoribbons:A first-principles study
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Electronic structure of atomic Ti chains on semiconducting graphene nanoribbons:A first-principles study

机译:半导体石墨烯纳米带上原子Ti链的电子结构:第一性原理研究

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摘要

The electronic and magnetic properties of one-dimensional titanium chains adsorbed on semiconducting armchair graphene nanoribbons (GNRs) are studied using the density functional theory.The results show that the strong hybridization between the titanium chain and the GNR gives rise to ferromagnetism and metallicity of the adsorption system.The electronic structure of the adsorption system is found to depend strongly on the width of the GNR.The adsorption system may offer half-metallic ferromagnetism when the width of GNR is less than 2.1 nm,implying a new and promising way to realize GNR based spintronics.
机译:利用密度泛函理论研究了吸附在半导体扶手椅石墨烯纳米带(GNR)上的一维钛链的电子和磁性,结果表明钛链与GNR的强杂化产生了铁磁性和铁的金属性。吸附系统的电子结构在很大程度上取决于GNR的宽度。当GNR的宽度小于2.1 nm时,该吸附系统可能会提供半金属铁磁性,这意味着一种新的有前途的实现方法基于GNR的自旋电子学。

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