电场作用下金属串配合物［Ru3(dpa)4］L2(L=Cl,C≡N,C≡CPh)结构的理论研究
Theoretical Study on the Structures of Metal String Complexes ［Ru_3(dpa)_4］L_2(L=Cl, C≡N, C≡CPh) under the Electric Field

： As a potential molecular wire, metal string complexes ［Ru_3(dpa)_4］L_2(1 L=Cl, 2: C≡N, 3: C≡CPh) under an external electric field along the Ru^6+_3 chain were investigated with the density functional theory at BP86 level and the Natural Bond Orbital The