： The superfine CaCO3 powder coated with SiO2 was synthesized. Through XRD technique, the cell parameters and crystallite size of reference and coated CaCO3 were calculated. SiO2 present in the state of amorphous and...： The superfine CaCO3 powder coated with SiO2 was synthesized. Through XRD technique, the cell parameters and crystallite size of reference and coated CaCO3 were calculated. SiO2 present in the state of amorphous and prevent the agglomeration and growth of CaCO3 micro-crystal. By comparing the result of XPS analysis of reference compound to coated sample, CaCO3 has been coated successfully with SiO2. The thickness of the coating is about 2.4～ 3.4nm. From the difference(0.8eV increase) of the binding energy of Ca2p, we presume that the bind Si-O-Ca has formed in the surface of CaCO3.展开更多
We modified Mulikens overlap population n(A, B)=2∑Bλ∑Aμ∑in_ic~*_A,μic_B,λis_Aμ,Bλ and obtained an experiential formula N(A,B)=N_A(A,B)+N_B(A,B) of judging bond strength, where N_A(A, B)=\{Z_AN^2_A(2∑Bλ∑...We modified Mulikens overlap population n(A, B)=2∑Bλ∑Aμ∑in_ic~*_A,μic_B,λis_Aμ,Bλ and obtained an experiential formula N(A,B)=N_A(A,B)+N_B(A,B) of judging bond strength, where N_A(A, B)=\{Z_AN^2_A(2∑Bλ∑Aμ∑i\}n_ic~*_A,μic_B,λis_Aμ,Bλ), N_B(A, B)=Z_BN^2_B(2∑Bλ∑Aμ∑in_ic~*_A,μic_B,λis_Aμ,Bλ). Twenty-eight bonds calculated by IEHM method and 11 monohydrides calculated by using 6-31G~** basis sets at Hartree-Fock level, electronic correlation effects are also considered through MP2/6-31G~**, were used to verify our experiential formula. Compared with the judgment of chemical bond strength by means of Mulikens overlap population, our experiential formula has a more obvious improvement as a judgment of bond strength than Mulikens overlap population. As a judgment of chemical bond strength between atoms in molecules, the experiential formula has conquered some limitations of Mulikens overlap population, and accorded with the experimental results.展开更多
文摘： The superfine CaCO3 powder coated with SiO2 was synthesized. Through XRD technique, the cell parameters and crystallite size of reference and coated CaCO3 were calculated. SiO2 present in the state of amorphous and prevent the agglomeration and growth of CaCO3 micro-crystal. By comparing the result of XPS analysis of reference compound to coated sample, CaCO3 has been coated successfully with SiO2. The thickness of the coating is about 2.4～ 3.4nm. From the difference(0.8eV increase) of the binding energy of Ca2p, we presume that the bind Si-O-Ca has formed in the surface of CaCO3.
文摘We modified Mulikens overlap population n(A, B)=2∑Bλ∑Aμ∑in_ic~*_A,μic_B,λis_Aμ,Bλ and obtained an experiential formula N(A,B)=N_A(A,B)+N_B(A,B) of judging bond strength, where N_A(A, B)=\{Z_AN^2_A(2∑Bλ∑Aμ∑i\}n_ic~*_A,μic_B,λis_Aμ,Bλ), N_B(A, B)=Z_BN^2_B(2∑Bλ∑Aμ∑in_ic~*_A,μic_B,λis_Aμ,Bλ). Twenty-eight bonds calculated by IEHM method and 11 monohydrides calculated by using 6-31G~** basis sets at Hartree-Fock level, electronic correlation effects are also considered through MP2/6-31G~**, were used to verify our experiential formula. Compared with the judgment of chemical bond strength by means of Mulikens overlap population, our experiential formula has a more obvious improvement as a judgment of bond strength than Mulikens overlap population. As a judgment of chemical bond strength between atoms in molecules, the experiential formula has conquered some limitations of Mulikens overlap population, and accorded with the experimental results.
