Journal Article Energetics and electronic structure of nanoscale rotors consisting of triptycene and hydrocarbon molecules

Akiba, Miki  ,  Okada, Susumu

56 ( 10 )  , p.105201 , 2017-10 , The Japan Society of Applied Physics
ISSN:0021-4922
NCID:AA12295836
Description
Using the density functional theory with generalized gradient approximation, we studied the energetics and electronic structures of nanoscale rotors consisting of tryptycene and hydrocarbon molecules with respect to their mutual orientation. Energy barriers for the rotational motion of an attached hydrocarbon molecule range from 40 to 200 meV, depending on the attached molecular species and arrangements. The electronic structure of the nanoscale molecular rotors does not depend on the rotational angle of the attached hydrocarbon molecules.
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