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- W2355966430 abstract "Density Functional Theory(DFT) calculations on six fullerene isomers of C100 were carried out at the B3LYP/6-31G* level.The optimized configurations and the electrostatic potential distributions have been obtained.The calculated results show that the 449∶D2 isomer is the most stable structure among the six isomers of C100,and the electrostatic potential Vin(r) inside the sphere of C100(449∶D2) is the biggest one among the six isomers of C100 considered.So C100(449∶D2) is easier to accept electrons from the metal atoms than the other five isomers.On the other hand,the MEP maps inside the sphere of C100(449∶D2) have two minima.The 449∶D2 isomer is quite favorable for the formation of Dy2@C100." @default.
- W2355966430 created "2016-06-24" @default.
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- W2355966430 date "2009-01-01" @default.
- W2355966430 modified "2023-09-27" @default.
- W2355966430 title "Theoretical studies on the molecular electrostatic potential of the C_(100) fullerenes" @default.
- W2355966430 hasPublicationYear "2009" @default.
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