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This paper uses the density functional theory to analyse the stabilities, bond characters, static linear polarisabilities, and aromaticities of the `in-out' isomerism Hn-60@CnH60 (n=70, 72, 74). The binding energies, C--H bond energies, and energy gaps explore that the `in-out' isometric perhydrogenation of Cn (n=70, 72, 74) can remarkably improve the stabilities. The static linear polarisabilies of Hn-60@CnH60 (n=70, 72, 74) are indeed relative to their shapes, while they show almost nonaromatic character. This study can suggest that the `in-out' isometric perhydrogenation of fullerenes could lead to the invention of entirely novel potential hydrogen storage nanomaterials. 相似文献
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The generalised gradient approximation based on density functional theory is used to study the structural and electronic properties of the endohedral fullerene dimer (N2@C60)2. Four N atoms sit at the cage centres in the form of two N_2 molecules. The density of states and Mulliken charge analysis explore that the energy levels from -6 to -10 eV are mainly influenced by the N2 molecules. 相似文献
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