Computational calculations on the structures and properties of the alkali-metal-doped compounds M@[8]circulene(M=Li,Na,K)were carried out at the restricted open-shell second order Møller–Plesset perturbation(ROM...Computational calculations on the structures and properties of the alkali-metal-doped compounds M@[8]circulene(M=Li,Na,K)were carried out at the restricted open-shell second order Møller–Plesset perturbation(ROMP2)level.The M@[8]circulene compounds have electride characteristics and large nonlinear optical(NLO)response.Interestingly,the order of the static first hyperpolarizability(β_(0))is 1.95×10^(−47)(M=Na)<1.82×10^(−45)(M=Li)<5.42×10^(−45)C^(3)·m^(3)·J^(−2)(M=K),exhibiting an unusual dependence on the alkali atomic number.Impressively,K@[8]circulene is predicted to possess a record highβ_(0)value,greater than theβ_(0)calculated for other reported electrides,due to the interaction between alkali-metal K and the complexant of this up to eight coordination number.The result indicates that the NLO response of the electrides can be improved by increasing the coordination number of the complexants along with considering the alkali-metal atomic number dependence.展开更多
基金supported by the Education Department Project of Jilin Province(JJKH20230287KJ,JJKH20230302KJ)
文摘Computational calculations on the structures and properties of the alkali-metal-doped compounds M@[8]circulene(M=Li,Na,K)were carried out at the restricted open-shell second order Møller–Plesset perturbation(ROMP2)level.The M@[8]circulene compounds have electride characteristics and large nonlinear optical(NLO)response.Interestingly,the order of the static first hyperpolarizability(β_(0))is 1.95×10^(−47)(M=Na)<1.82×10^(−45)(M=Li)<5.42×10^(−45)C^(3)·m^(3)·J^(−2)(M=K),exhibiting an unusual dependence on the alkali atomic number.Impressively,K@[8]circulene is predicted to possess a record highβ_(0)value,greater than theβ_(0)calculated for other reported electrides,due to the interaction between alkali-metal K and the complexant of this up to eight coordination number.The result indicates that the NLO response of the electrides can be improved by increasing the coordination number of the complexants along with considering the alkali-metal atomic number dependence.
