Charge transfer in P-doped graphene
Posted: Thu Sep 27, 2012 12:45 am
Hello,
I got the ACF.dat file using bader analysis. I ran it with VASP.
The simulation model is Phosphorus doped graphene with 18 atoms in an unit cell.
ACF.dat file is the below.
#18 atom is phosphorus and the others are all carbon atoms.
In this case, is the way to calculate the charges of atoms right like this?
the charge of P = 5- 2.6815 = 2.3185e (positive charge)
the charge of C = 4- each CHARGE
the charge 2.3185e is reasonable?
I would appreciate for any advice.
# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 0.1542 0.0890 1.7000 4.9189 0.5345 37.7183
2 -1.2300 2.1403 1.7000 3.9330 0.5398 34.8007
3 -2.4514 4.2559 1.7000 4.1822 0.6155 37.3895
4 2.4600 0.0032 1.7000 3.9699 0.5364 34.0512
5 1.2328 2.1288 1.7000 3.9985 0.6222 33.6490
6 -0.0086 4.2559 1.7000 3.9330 0.5398 34.8016
7 4.7658 0.0890 1.7000 4.7392 0.6251 37.1041
8 3.6873 2.1288 1.7000 3.9699 0.5364 34.0335
9 2.4600 4.0827 1.7000 4.9189 0.5345 37.6812
10 0.0198 1.4673 1.7000 4.0294 0.5820 33.8558
11 -1.2300 3.5507 1.7000 3.7068 0.5348 31.0230
12 -2.4094 5.6748 1.7000 3.9963 0.4942 32.9932
13 2.4600 1.4203 1.7000 3.6911 0.5348 33.0833
14 1.1992 3.5101 1.7000 4.0294 0.5820 34.2986
15 -0.0506 5.6747 1.7000 4.1528 0.5831 34.9536
16 4.9003 1.4673 1.7000 4.1528 0.5832 34.9801
17 3.7207 3.5101 1.7000 3.9963 0.4942 33.0126
18 2.4600 5.6811 1.7000 2.6815 0.5348 52.0494
--------------------------------------------------------------------------------
VACUUM CHARGE: 0.0000
VACUUM VOLUME: 0.0000
NUMBER OF ELECTRONS: 73.0000
I got the ACF.dat file using bader analysis. I ran it with VASP.
The simulation model is Phosphorus doped graphene with 18 atoms in an unit cell.
ACF.dat file is the below.
#18 atom is phosphorus and the others are all carbon atoms.
In this case, is the way to calculate the charges of atoms right like this?
the charge of P = 5- 2.6815 = 2.3185e (positive charge)
the charge of C = 4- each CHARGE
the charge 2.3185e is reasonable?
I would appreciate for any advice.
# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 0.1542 0.0890 1.7000 4.9189 0.5345 37.7183
2 -1.2300 2.1403 1.7000 3.9330 0.5398 34.8007
3 -2.4514 4.2559 1.7000 4.1822 0.6155 37.3895
4 2.4600 0.0032 1.7000 3.9699 0.5364 34.0512
5 1.2328 2.1288 1.7000 3.9985 0.6222 33.6490
6 -0.0086 4.2559 1.7000 3.9330 0.5398 34.8016
7 4.7658 0.0890 1.7000 4.7392 0.6251 37.1041
8 3.6873 2.1288 1.7000 3.9699 0.5364 34.0335
9 2.4600 4.0827 1.7000 4.9189 0.5345 37.6812
10 0.0198 1.4673 1.7000 4.0294 0.5820 33.8558
11 -1.2300 3.5507 1.7000 3.7068 0.5348 31.0230
12 -2.4094 5.6748 1.7000 3.9963 0.4942 32.9932
13 2.4600 1.4203 1.7000 3.6911 0.5348 33.0833
14 1.1992 3.5101 1.7000 4.0294 0.5820 34.2986
15 -0.0506 5.6747 1.7000 4.1528 0.5831 34.9536
16 4.9003 1.4673 1.7000 4.1528 0.5832 34.9801
17 3.7207 3.5101 1.7000 3.9963 0.4942 33.0126
18 2.4600 5.6811 1.7000 2.6815 0.5348 52.0494
--------------------------------------------------------------------------------
VACUUM CHARGE: 0.0000
VACUUM VOLUME: 0.0000
NUMBER OF ELECTRONS: 73.0000