title: Oxidization states of metal atoms in linear bimetallic multi-sandwich molecules V(n)(FeCp2)(n+1) and magnetic moment enhancement mechanism of its 1D wire.
abstract: Using density functional theory calculations, we demonstrate that one-dimensional bimetallic molecular ferromagnets (FeCpMCp)(infinity) (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: (Fe(0)Cp(-1)V(+2)Cp(-1))(infinity). 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 V(n)(FeCp(2))(n+1) (n = 1-4) clusters, which is supported unambiguously with time-of-flight mass spectroscopy data.
authors.affiliation: Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632, Singapore.
authors.forename: Lei
authors.initials: L
authors.lastname: Shen
authors.forename: Hongmei
authors.initials: H
authors.lastname: Jin
authors.forename: Valeri
authors.initials: V
authors.lastname: Ligatchev
authors.forename: Shuo-Wang
authors.initials: SW
authors.lastname: Yang
authors.forename: Michael B
authors.initials: MB
authors.lastname: Sullivan
authors.forename: Yuanping
authors.initials: Y
authors.lastname: Feng