能隙(eV)

NBO电荷(e)

Al

C

Na

Al₇C

Neutral

1.34

0.302~0.517

−2.722

-

Anion

1.83

0.442~0.698

−2.684

-

Cation

2.65

0.175~0.264

−2.755

-

Al₇CNa

Neutral

2.60

0.184~0.441

−2.811

0.758

Anion

1.32

0.028~0.648

−2.673

0.759

Cation

1.16

0.073~0.341

−2.695

0.583