超薄单壁铂纳米管的电子结构

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-09-26 DOI:10.1016/j.cplett.2024.141664

Valeriy B. Merinov , Pavel A. Kulyamin , Pavel N. D’yachkov

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引用次数: 0

摘要

利用基于平面波法和线性化增强圆柱波法的密度泛函理论，并考虑到自旋轨道相互作用，获得了由六排铂组成的超薄单壁纳米管的结构、电子和自旋特性。研究发现，纳米管具有金属电子迁移率，其中非手性铂(6,0)具有最多的弹道数（15G0）。费米级电子态密度分析表明，手性铂(5,1)具有相反自旋的移动电子浓度差为 1.42 倍，在弱扭转应变下可达 3-4 倍。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Electronic structure of ultrathin single-walled platinum nanotubes

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Electronic structure of ultrathin single-walled platinum nanotubes

Using Density Functional Theory based on the plane wave method and linearized augmented cylindrical wave method, and taking into account the spin–orbit interaction, the structural, electronic and spin properties of ultrathin single-walled nanotubes consisting of six platinum rows are obtained. The nanotubes are found to possess metallic electronic mobility, including the nonchiral Pt(6,0) with the largest number (15G₀) of ballistic channels. Analysis of the density of electronic states at Fermi level revealed that the chiral Pt(5,1) has a difference in concentration of mobile electrons with opposite spins of 1.42 times, and up to 3–4 times under a weak torsional strain.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.