Ji Yangqi, Lv Haifeng, Wu Xiaojun
School of Chemistry and Materials Science, CAS Key Laboratory of Materials for Energy Conversion, CAS Center for Excellence in Nanoscience, University of Science and Technology of China Hefei Anhui 230026 China.
Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China Hefei Anhui 230026 China
Nanoscale Adv. 2024 Jan 22;6(3):985-989. doi: 10.1039/d3na00926b. eCollection 2024 Jan 30.
Inspired by the recently synthesized inorganic metallocene derivatives Fe(P), we have identified four stable inorganic metallocene nanowires, MP (M = Sc, Ti, Cr and Fe) in configurations of either regular quadrangular prism (Q-type) or anticube (A-type), and further investigated their magnetic and electronic characteristics utilizing the first-principles calculation. It shows that CrP is a ferromagnetic metal, while other nanowires are semiconducting antiferromagnets with bandgaps of 0.44, 1.88, and 2.29 eV within the HSE06 level. It also shows that both ScP and TiP can be stabilized in the Q-type and A-type, corresponding to the antiferromagnetic and ferromagnetic ground states, respectively, indicating a configuration-dependent magnetism. The thermodynamic and lattice stabilities are confirmed by the molecular dynamics and phonon spectra. This study has unmasked the structural and physical properties of novel inorganic metallocene nanowires, and revealed their potential application in spintronics.
受最近合成的无机金属茂衍生物Fe(P)的启发，我们确定了四种稳定的无机金属茂纳米线MP（M = Sc、Ti、Cr和Fe），其构型为正四棱柱（Q型）或反立方体（A型），并利用第一性原理计算进一步研究了它们的磁性和电子特性。结果表明，CrP是一种铁磁金属，而其他纳米线是半导体反铁磁体，在HSE06水平下带隙分别为0.44、1.88和2.29 eV。研究还表明，ScP和TiP都可以稳定在Q型和A型中，分别对应反铁磁和铁磁基态，表明磁性与构型有关。分子动力学和声子谱证实了其热力学和晶格稳定性。本研究揭示了新型无机金属茂纳米线的结构和物理性质，并揭示了它们在自旋电子学中的潜在应用。
