How External Electric Field Modulates the Rotation Energy Profiles of Dipolar Dopants Inside C <sub>70</sub> : A Theoretical Interpretation with Electrostatic Shielding Effect Incorporated
نویسندگان
چکیده
Endohedral fullerenes, which can switch between distinct states with different geometries when triggered by external electric fields (EFs), be used as logical devices at the molecular scale. However, movement of electrons around fullerenes exerts an electrostatic shielding effect alleviates Coulomb force experienced endohedral dopants, and thus must properly evaluated for better elucidating switching mechanism. Here we introduced new components to energy decomposition scheme based on block-localized wavefunction method (i. e., BLW-ED), incorporate explicitly. We analyzed EF-driven rotation enclosed dipolar molecules inside C70 magnitudes in terms gradients potential energy. In absence EF, intrinsic rotational barriers are dominated Pauli exchange repulsion C70. When EF was applied, computations showed that only about 18% EFs penetrate into cage interact molecules. Thus, dramatically reduces contribution originated from interaction dopants EFs. BLW-ED analyses were further performed inspect surfaces associated processes. Indeed, penetrated still govern orientational preferences lower barrier some But other molecules, both respond more sensitively rule changes heights preferences.
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ژورنال
عنوان ژورنال: ChemNanoMat
سال: 2022
ISSN: ['2199-692X']
DOI: https://doi.org/10.1002/cnma.202200405