The Electronic Properties of Superatom States of Hollow Molecules and Nanomaterials

来源 :第十二届全国量子化学会议 | 被引量 : 0次 | 上传用户:luzhenning
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  Electron transport in inorganic semiconductors and metals occurs through delocalized bands formed by overlapping electron orbitals.The strong correlation of electronic wavefunctions with the ionic cores couples the electron and lattice motions,leading to efficient interaction and scattering that degrades coherent charge transport.By contrast,electronic states at high-energy with diffuse molecular orbitals may form nearly free-electron(NFE)bands with density maxima in nonnuclear interstitial voids,which are subject to weaker electron-phonon interaction.The superatom molecule orbital(SAMO)of C60,which is bound to the hollow molecular core,behave as an elegant example.1 Further investigations show SAMOs of C60 are derived from the IP states of graphene,which float above and below the molecular plane and undergo free motion parallel to it.Rolling or wrapping graphene sheet into a nanotube or a fullerene transforms the IP states into diffuse atom-like orbitals that are bound primarily to hollow molecular cores,rather than component atoms.2-5 Later investigations found that flat aromatic molecules like C6F6 and C6H6 also have similar SAMOs.6 For large aggregates formed by fullerenes or carbon nanotubes(CNTs),SAMOs form NFE bands,which potentially have superior properties for electronics.
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