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We present a density functional study on the geometric structure, electronic structure and spin transition of a series of Fe spin-crossover molecules, i.e., [Fe(abpt)2(NCS)2] (1), [Fe(abpt)2(NCSe)2] (2), and [Fe(abpt)2(C(CN)3)2] (3) with abpt = 4-amino-3,5-bis(pyridin-2-yl)1,2,4-triazole in order to shed light on more about the dynamics of the spin-crossover phenomenon. All results presented in this study were obtained by using the exchange correlation PBE functional. For better accuracy, the hexadecapolar expansion scheme is adopted for resolving the charge density and Coulombic potential. Our calculated results demonstrate that the transition between the lowspin (LS) and high-spin (HS) states of these Fe molecules is accompanied with redistribution of atomic charge and reformation of molecular orbitals. These cause differences in the kinetic energy, the electrostatic energy as well as the total energy between the LS and HS states. The LS state is advantage in the kinetic energy in comparison to the HS state, while the HS state is advantage in the electrostatic energy. Moreover, the coulomb attraction energy between the Fe ion and its surrounding anionic ions plays a crucial role for spin crossover occurring.

Geometric Structure, Electronic Structure, and Spin Transition of Fe<SUP>2+</SUP> Spin-crossover Molecules