|
CO2
|
H2
|
N2
|
CH4
|
La-MPBCP |
La-MPBCP |
La-MPBCP |
La-MPBCP |
La-MPBCP |
bond length (Å)X-La |
2.64 |
2.77-2.68 |
2.86 |
2.92 |
bond length (Å)N-La |
2.57-2.62 |
2.59 |
2.58 |
2.58 |
bond length (Å) N-C |
1.38 |
1.38 |
1.38 |
1.38 |
bond length (Å) N-N |
4.42-4.43 |
4.42 |
4.42 |
4.42 |
bond length (Å) La-H |
2.58 |
2.57 |
2.57 |
2.58 |
bond angle (°) N-La-N |
117 |
118 |
118 |
118 |
Eads (Kcal/mol) |
-15.95 |
-5.28 |
-9.90 |
-10.79 |
EHomo (eV) |
-5.11 |
-5.13 |
-5.11 |
-5.08 |
ELumo (eV) |
-2.32 |
-2.65 |
-2.71 |
-2.30 |
Band gap (eV) |
2.79 |
2.48 |
2.40 |
2.78 |
DM (debye) |
4.56 |
3.71 |
4.13 |
4.74 |
[La-MPBCP]+3
|
[La-MPBCP]+3
|
[La-MPBCP]+3
|
[La-MPBCP]+3
|
[La-MPBCP]+3
|
bond length (Å)X-La |
2.50 |
2.74 |
2.77 |
2.80 |
bond length (Å)N-La |
2.82 |
2.2 |
2.81 |
2.80 |
bond length (Å) N-C |
1.44 |
1.44 |
1.44 |
1.44 |
bond length (Å) N-N |
4.57 |
4.53 |
4.57 |
4.60 |
bond length (Å) La-H |
2.60 |
2.60 |
2.61 |
2.59 |
bond angle (°) N-La-N |
108 |
108 |
109 |
109 |
Eads (Kcal/mol) |
-28.63 |
-7.51 |
-16.64 |
-21.30 |
EHomo (eV) |
-14.02 |
-14.17 |
-14.11 |
-14.09 |
ELumo (eV) |
-11.83 |
-12.41 |
-12.09 |
-12.10 |
Band gap (eV) |
2.19 |
1.75 |
2.02 |
1.99 |
DM (debye) |
2.72 |
3.39 |
2.56 |
4.11 |