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- W2087822334 abstract "We have studied the electronic and structural properties of the so-called endohedral complex Na+@C60 which consists of a C60 molecule with a sodium ion trapped inside. Based on the Su-Schrieffer-Heeger (SSH) model and the analysis of physical pictures of this kind of complex, we have introduced two reasonable terms into the Hamiltonian to describe the interaction between the ion and the C60 cage. Using the simplex optimization method, we have calculated the lattice distortion and its effect on the energy potential curve. Our results show that this effect, which has been neglected by other first-principles calculations, is very large and important. We discuss the physical meaning of our results." @default.
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- W2087822334 date "1994-04-25" @default.
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- W2087822334 title "Structural properties of the endohedral complex Na<sup>+</sup>@C<sub>60</sub>" @default.
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- W2087822334 doi "https://doi.org/10.1088/0953-8984/6/17/004" @default.
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