Two novel molybdenyl carbonates named Cs_(2)MoO_(3)(CO_(3))and Cs_(3)MoO_(4)(HCO_(3))have been synthesized using a facile solvent evaporation method.Centrosymmetric Cs_(2)MoO_(3)(CO_(3))features one-dimensional chains...Two novel molybdenyl carbonates named Cs_(2)MoO_(3)(CO_(3))and Cs_(3)MoO_(4)(HCO_(3))have been synthesized using a facile solvent evaporation method.Centrosymmetric Cs_(2)MoO_(3)(CO_(3))features one-dimensional chains composed of MoO_(6)octahedra and CO_(3)groups,while noncentrosymmetric Cs_(3)MoO_(4)(HCO_(3))displays a zero dimensional framework constructed with dispersive MoO_(4)tetrahedra and HCO_(3)groups.Remarkably,although these two compounds have the same chemical composition,their band gaps differ as large as 1.04 eV,which is 3.38 eV for Cs_(2)MoO_(3)(CO_(3))and 4.42 eV for Cs_(3)MoO_(4)(HCO_(3)).The molecular orbital hybridization between MoO_(6)and CO_(3)in 1D chains narrows the band gap of Cs_(2)MoO_(3)(CO_(3)),which is further supported by the electron density difference map through theoretical calculations.展开更多
基金supported by the National Natural Science Foundation of China(no.21971171,21875146,22071158,22122106).
文摘Two novel molybdenyl carbonates named Cs_(2)MoO_(3)(CO_(3))and Cs_(3)MoO_(4)(HCO_(3))have been synthesized using a facile solvent evaporation method.Centrosymmetric Cs_(2)MoO_(3)(CO_(3))features one-dimensional chains composed of MoO_(6)octahedra and CO_(3)groups,while noncentrosymmetric Cs_(3)MoO_(4)(HCO_(3))displays a zero dimensional framework constructed with dispersive MoO_(4)tetrahedra and HCO_(3)groups.Remarkably,although these two compounds have the same chemical composition,their band gaps differ as large as 1.04 eV,which is 3.38 eV for Cs_(2)MoO_(3)(CO_(3))and 4.42 eV for Cs_(3)MoO_(4)(HCO_(3)).The molecular orbital hybridization between MoO_(6)and CO_(3)in 1D chains narrows the band gap of Cs_(2)MoO_(3)(CO_(3)),which is further supported by the electron density difference map through theoretical calculations.
