Fe catalyzed SWNT growth: Fe fills carbon p*-“LUMOs”

Results of electron population analysis

t=1.67 ps

t=1.69 ps

t=1.73 ps

-0.81

2.68

-0.95

-0.15

2.78

-0.95

0.12

2.87

-1.12

0.02

-1.12

-1.13