Oxidization states of metal atoms in linear bimetallic multi-sandwich molecules Vn(FeCp2)(n+1) and magnetic moment enhancement mechanism of its 1D wire

Literature Information

Publication Date 2010-03-15
DOI 10.1039/B927272K
Impact Factor 3.676
Authors

Hongmei Jin, Valeri Ligatchev, Shuo-Wang Yang, Michael B. Sullivan, Yuanping Feng


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Abstract

Using density functional theory calculations, we demonstrate that one-dimensional bimetallic molecular ferromagnets (FeCpMCp)∞ (M = Sc, Ti, V, Cr and Mn, Cp = cyclopentadienyl) exhibit significant enhancement in local and global atomic magnetic moments as well as relatively large spin-polarization energy as compared to their monometallic counterparts. These yield an unusual charge configuration for one of the wires: (Fe0Cp−1V+2Cp−1)∞. Hückel's rule and double-exchange interaction model are used to illustrate the details of local charge transfer and long-range ferromagnetic order. We then propose a growth mechanism for Vn(FeCp2)(n+1) (n = 1–4) clusters, which is supported unambiguously with time-of-flight mass spectroscopy data.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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