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Two types of multinuclear sandwich clusters (V3)nPenn+1,(V4)nPenn+1 (Pen = Pentacene; n = 1,2) and their corresponding infinite one-dimensional (1D) molecular wires ([V3Pen]∞,[V4Pen]∞) are investigated theoretically,especially on magnetic coupling mechanism.These sandwich clusters and molecular wires are found to be of high stability and exhibit intriguing magnetic properties.The intra-layered V atoms in (V3)nPenn+1 clusters prefer antiferromagnetic (AFM) coupling,while they can be either ferromagnetic (FM) or AFM coupling in (V4)nPenn+1 depending on the intra-layered V-V distances via direct exchange or Ruderman-Kittel-Kasuya-Yosida exchange mechanism.The inter-layered V atoms favor FM coupling,whereas they are AFM coupling in (V4)nPenn+1.