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Based on first-principle calculations using density functional theory, the effects of alternate substituting of Fe, Ru, Os, Co, and Ni on the magnetic properties of the silicone system were investigated, and the stability, charge density, electronic structure, and optical properties of the system were analyzed. The results show that all the substituting systems show subferromagnetic properties except for the Ru atom–substituting silicone system which shows magnetic quenching and exhibits paramagnetism. Within the current study, the substituting of Fe, Ru, Os, Co, and Ni atoms does not change the metallic properties of silicone. Comparing the four substituting atoms of Fe, Os, Co, and Ni, it is revealed that the magnetic moment of the Fe-, Os-, and Co-substituting silicone system is mainly provided by the dopant atoms, and the magnetic moment of the Ni-substituting system is not contributed by the Ni atoms, but by the Si atoms in the silicone that are not covalently bonded to the Ni atoms induced by the dopants. The possible reason for the paramagnetic properties of Ru atom–substituting silicone systems is the strong hybridization and resonance between the dopant Ru atom and Si atom orbitals, which leads to the formation of stable covalent bonds between Ru–Si and quenching of the orbital magnetic moment. The magnetic properties induced by the transition metal can enhance the light absorption intensity and have an effect on the photocatalytic activity. [ABSTRACT FROM AUTHOR]