LAUSR

Abstract The study of molecule dissociation is helpful to disclose the nature of chemical bonds and to extend molecular functions. The double-decker bis(phthalocyaninato) terbium(III) complex (TbPc 2 ) is a promising single-molecule magnet (SMM) which exhibits potential applications in spin-devices. In this study, we investigate the dissociation and reconstruction of TbPc 2 on Pd(001) surface. The results show that a single TbPc 2 adsorbed on Pd(001) tends to split into Pc/Pd(001)+TbPc. However, the TbPc/Pd(001)+Pc might also be observed in an experimental study due to only a slight difference in their dissociation energy. The TbPc 2 molecules on Pd(001) will form a (5×3) reconstruction which is different from the (3×4) reconstruction of PbPc on Pd(001). If the TbPc 2 molecules with (5×3) reconstruction is dissociated, this reconstruction will be inherited by its daughter molecules due to strong molecule–substrate interaction. In addition, nudged elastic band (NEB) calculation shows that Tb-down is the stable state of TbPc/Pd(001) and Tb-up is a metastable state. The transition between two states might be utilized to realize TbPc's switch or storage functions.