First-principles calculations of inorganic metallocene nanowires.

ABSTRACT: Inspired by the recently synthesized inorganic metallocene derivatives Fe(P₄)₂^2-, 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

SUBMITTER: Ji Y 

PROVIDER: S-EPMC10825901 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature