Table 3 Mulliken charge distribution of U2@C61 (c, 9A′)

From: Defect Induced Electronic Structure of Uranofullerene

System

Method

Atom

Charge (e)

U2@C61 (c, 9A′)

BP86

C61st

0.122

  

U1st

2.383

  

U2nd

2.316

 

PBE0

C61st

0.181

  

U1st

2.491

  

U2nd

2.410

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