|
La-MPBCP |
[La-MPBCP]+3
|
bond length (Å)N-La |
2.58 |
2.80 |
bond length (Å) N-C |
1.38 |
1.44 |
bond length (Å) N-N |
4.41 |
4.57 |
bond length (Å) La-H |
2.57 |
2.62 |
bond angle (°) N-La-N |
118 |
109 |
Eads (kcal/mol) |
— |
-361.26 |
EHomo (eV) |
-5.13 |
-14.31 |
ELumo (eV) |
-2.83 |
-12.93 |
Band gap (eV) |
2.30 |
1.39 |
DM (debye) |
3.49 |
2.80 |
I |
5.13 |
14.31 |
A |
2.83 |
12.93 |
χ |
6.55 |
20.78 |
η (eV) |
1.15 |
0.69 |
µ (eV) |
-3.98 |
-13.62 |
ω (eV) |
6.90 |
133.95 |
S |
0.44 |
0.72 |