Condensation of the highest occupied molecular orbital within the electron localization function domains
نویسندگان
چکیده
منابع مشابه
Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness.
It is known that the exact density functional must give ground-state energies that are piecewise linear as a function of electron number. In this work we prove that this is also true for the lowest-energy excited states of different spin or spatial symmetry. This has three important consequences for chemical applications: the ground state of a molecule must correspond to the state with the maxi...
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Discriminative modulation of the highest occupied molecular orbital energies of graphene and carbon nanotubes induced by charging.
The highest occupied molecular orbital (HOMO) energies of carbon nanotubes (CNTs) and graphene are crucial in fundamental and applied research of carbon nanomaterials, and so their modulation is desired. Our first-principles calculations reveal that the HOMO energies of CNTs and graphene can both be raised by negatively charging, and that the rate of increase of the HOMO energy of a CNT is much...
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ژورنال
عنوان ژورنال: Journal of Chemical Sciences
سال: 2005
ISSN: 0253-4134,0973-7103
DOI: 10.1007/bf02708345