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- W2757983492 abstract "We have done a systematic study of structural and electronic, to describe the Interaction between various atoms doped inside C60 by using Density functional theory (DFT). The foresee for carbon doping, modifies the electronic properties of fullerenes. We optimized the Run@C60 and Pdn@C60 (n=1-4) complexes, we found that endohedral metallofullerenes are stable. As well, we investigated binding energy, ionization potential, and energy gap of Ru and Pd encapsulate fullerenes. Where observed the effect modified by endohedral metallofullerenes makes C60 more reactive. Also the presence of the magnetic moment in metallofullerenes using Mulliken charge analysis." @default.
- W2757983492 created "2017-10-06" @default.
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- W2757983492 date "2017-01-01" @default.
- W2757983492 modified "2023-09-23" @default.
- W2757983492 title "Effect of encapsulation (Ru & Pd) small clusters in fullerene (C60) on electronic and magnetic properties: DFT" @default.
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- W2757983492 doi "https://doi.org/10.1063/1.5004278" @default.
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