NDLI: First-principles electronic structure calculations for peanut-shaped C120 molecules

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First-principles electronic structure calculations for peanut-shaped C120 molecules

Content Provider	Taylor & Francis Online
Author	Tsukamoto, Shigeru Nakayama, Tomonobu
Abstract	Using the first-principles real-space finite-difference method, we have theoretically examined optimized structures and electronic energy levels of three peanut-shaped C120 molecules (C60 dimers), namely, P55-, P56-, and P66-C120 molecules. Our calculations show that as the number of eight-membered rings included in each C120 molecule increases, the total energy becomes large and the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) energy gap becomes small. For the P56-C120 molecule, the LUMO is found to be localized at one C60 component, while for the other molecules, the LUMOs are extended over the entire molecule. This fact is understood from the symmetry/asymmetry in the atomic configuration of the three C120 molecules.
Starting Page	617
Ending Page	620
Page Count	4
File Format	PDF HTM / HTML
ISSN	14686996 18785514
DOI	10.1016/j.stam.2004.02.026
Journal	Science and Technology of Advanced Materials
Volume Number	5
Issue Number	5-6
Language	English
Publisher	Taylor & Francis
Publisher Date	2004-09-02
Access Restriction	Open
Subject Keyword	First-principles calculation Electronic structure Peanut-shaped molecule Fullerene dimer
Content Type	Text
Resource Type	Article
Subject	Materials Science

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