Related Experiment Video
Updated: Jul 4, 2025
Ultrahigh Density Array of Vertically Aligned Small-molecular Organic Nanowires on Arbitrary Substrates
Published on: June 18, 2013
First-principles calculations of inorganic metallocene nanowires
Yangqi Ji1, Haifeng Lv1,2, Xiaojun Wu1,2
1School 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.
Abstract:
Inspired by the recently synthesized inorganic metallocene derivatives Fe(P4)22-, we have identified four stable inorganic metallocene nanowires, MP4 (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 CrP4 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 ScP4 and TiP4 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 ab initio 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.
