TM(n)(二茂铁)(n + 1)（TM = 钪、钛、钒、锰）夹心簇和纳米线（n = ∞）的结构与磁性性质的从头算研究
Ab initio study of structural and magnetic properties of TM(n)(ferrocene)(n+1) (TM = Sc, Ti, V, Mn) sandwich clusters and nanowires (n = infinity).
作者信息
Zhang Xiuyun, Wang Jinlan, Gao Yi, Zeng Xiao Cheng
机构信息
Department of Physics, Southeast University, Nanjing, 211189, PR China.
出版信息
ACS Nano. 2009 Mar 24;3(3):537-45. doi: 10.1021/nn800794c.
Structural and magnetic properties of multidecker sandwich clusters TM(n)(ferrocene)(n+1) [TM = V, Ti, Sc, Mn, ferrocene=FeCp(2), n = 1-3] and corresponding one-dimensional sandwich nanowires (n = infinity) are studied by means of gradient-corrected density functional theory. The TM(n)(FeCp(2))(n+1) clusters are highly stable polyferrocene-like sandwich structures due to strong Fe-Cp interaction. The total magnetic moment of TM(n)(FeCp(2))(n+1) (TM = V, Ti, Mn) increases linearly with the size n. More strikingly, Ti(n)(FeCp(2))(n+1) and V(n)(FeCp(2))(n+1) (n = 1-3) exhibit high magnetic moments 4, 8, 12 mu(B) and 1, 6, 11 mu(B), respectively. In contrast, Sc(n)(FeCp(2))(n+1) clusters are paramagnetic. The TM(FeCp(2)) sandwich nanowires are ferromagnetic semiconductors whose band gap is 0.361, 0.506, 0.51, and 1.310 eV, respectively, for TM = Ti, Sc, V, and Mn. Among the four sandwich nanowires, V(FeCp(2)) nanowire possesses the highest magnetic moment (5 mu(B)) per unit cell.
利用梯度校正密度泛函理论研究了多夹心层簇合物TM(n)(二茂铁)(n + 1) [TM = V、Ti、Sc、Mn，二茂铁 = FeCp₂，n = 1 - 3]以及相应的一维夹心纳米线(n = ∞)的结构和磁性。由于强烈的Fe - Cp相互作用，TM(n)(FeCp₂)(n + 1)簇具有高度稳定的类多二茂铁夹心结构。TM(n)(FeCp₂)(n + 1)（TM = V、Ti、Mn）的总磁矩随尺寸n线性增加。更引人注目的是，Ti(n)(FeCp₂)(n + 1)和V(n)(FeCp₂)(n + 1)（n = 1 - 3）分别表现出高磁矩4、8、12 μB和1、6、11 μB。相比之下，Sc(n)(FeCp₂)(n + 1)簇是顺磁性的。[TM(FeCp₂)]∞夹心纳米线是铁磁半导体，对于TM = Ti、Sc、V和Mn，其带隙分别为0.361、0.506、0.51和1.310 eV。在这四种夹心纳米线中，[V(FeCp₂)]∞纳米线每晶胞具有最高磁矩（5 μB）。
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