Adsorbates on Graphene
default
update
pause
redo
redo all
last
undo
undo all
first
simulate annealing
scan phase diagram
system parameters
l
=
ε
C
=
t
=
n
e
=
p
=
ε
X
=
V
=
n
X
=
resulting properties
G
=
K
=
D
=
P
=
E
=
simulated annealing
N
=
n
=
R
=
T
0
=
f
=
n
f
=
density of states
Δ
E
=
res. =
clean graphene
phase diagram
min.
max.
res.
R
-
total energy
local distance
compactness
aggregation
polarisation
c
X
G
-
total energy
local distance
compactness
aggregation
polarisation
c
e
B
-
total energy
local distance
compactness
aggregation
polarisation
default configuration
saved
C
8
X
2
C
2
X
2
C
2
X
C
6
X
random
data base
examples…
H (cluster)
H (random)
H (individual)
H (pen., clust.)
H (pen., rand.)
H (pen., ind.)
F (cluster)
F (random)
F (individual)
F (pen., clust.)
F (pen., rand.)
F (pen., ind.)
H
H (penalty)
F
F (penalty)
H
H (penalty)
F
F (penalty)
1st order
1st ord. (glob.)
2nd order
2nd ord. (glob.)
write access
clean graphene
vacant
occupied
−3
−2
−1
0
1
2
3
E
/
t
DOS
K = 0.5556 G = 1 D = 1
K = 0.6667 G = 1 D = 1
K = 0.6667 G = 1 D = 1
K = 0.5556 G = 1 D = 1
K = 0.5556 G = 1 D = 1
K = 0.6667 G = 1 D = 1
K = 0.5556 G = 1 D = 1
K = 0 G = 0 D = 4.833
K = 0 G = 0 D = 4.667
K = 0 G = 0 D = 4.167
K = 0 G = 0 D = 4
K = 0 G = 0 D = 4
K = 0 G = 0 D = 4
K = 0 G = 0 D = 4
K = 0 G = 0 D = 4.167
K = 0 G = 0 D = 4.167
K = 0 G = 0 D = 4
K = 0 G = 0 D = 2.5
K = 0 G = 0 D = 2
K = 0 G = 0 D = 2
K = 0.7222 G = 1 D = 1
K = 0.6667 G = 1 D = 1
K = 0.7222 G = 1 D = 1
K = 0.7222 G = 1 D = 1
K = 0.6667 G = 1 D = 1
K = 0.6667 G = 1 D = 1
K = 0.5556 G = 0.8333 D = 1.25
K = 0.3333 G = 0.1212 D = 1.167
K = 0 G = 0 D = 3.333
K = 0 G = 0 D = 4.167
K = 0 G = 0 D = 4.5
K = 0 G = 0 D = 3.5
K = 0 G = 0 D = 3.167
K = 0 G = 0 D = 4.333
K = 0.1111 G = 0.0303 D = 2.417
K = 0 G = 0 D = 3.667
K = 0 G = 0 D = 3
K = 0 G = 0 D = 2.167
K = 0 G = 0 D = 2
K = 0 G = 0 D = 2
K = 0.7451 G = 1 D = 1
K = 0.7843 G = 1 D = 1
K = 0.7451 G = 1 D = 1
K = 0.7843 G = 1 D = 1
K = 0.7451 G = 1 D = 1
K = 0.7451 G = 1 D = 1
K = 0.7451 G = 1 D = 1
K = 0.3529 G = 0.1544 D = 1.824
K = 0 G = 0 D = 3.412
K = 0 G = 0 D = 3.118
K = 0 G = 0 D = 2.882
K = 0 G = 0 D = 3.176
K = 0 G = 0 D = 3.176
K = 0 G = 0 D = 3.941
K = 0.07843 G = 0.01471 D = 3.176
K = 0 G = 0 D = 3.059
K = 0 G = 0 D = 2.118
K = 0 G = 0 D = 2.235
K = 0 G = 0 D = 2.059
K = 0 G = 0 D = 2
K = 0.7826 G = 1 D = 1
K = 0.7536 G = 1 D = 1
K = 0.7536 G = 1 D = 1
K = 0.7536 G = 1 D = 1
K = 0.8116 G = 1 D = 1
K = 0.7246 G = 0.913 D = 1.13
K = 0.6377 G = 0.834 D = 1
K = 0.4348 G = 0.3004 D = 1.652
K = 0.1739 G = 0.03953 D = 2.304
K = 0.1449 G = 0.02372 D = 2.261
K = 0.1449 G = 0.02372 D = 2.174
K = 0 G = 0 D = 3.174
K = 0 G = 0 D = 3.043
K = 0.05797 G = 0.007905 D = 2.609
K = 0.02899 G = 0.003953 D = 2.87
K = 0.05797 G = 0.007905 D = 2.391
K = 0 G = 0 D = 2.261
K = 0.02899 G = 0.003953 D = 2.13
K = 0 G = 0 D = 2.217
K = 0.02899 G = 0.003953 D = 1.913
K = 0.7816 G = 1 D = 1
K = 0.8276 G = 1 D = 1
K = 0.8046 G = 1 D = 1
K = 0.8276 G = 1 D = 1
K = 0.7816 G = 1 D = 1
K = 0.7586 G = 1 D = 1
K = 0.7126 G = 0.8645 D = 1.138
K = 0.4598 G = 0.1675 D = 1.379
K = 0.2989 G = 0.06158 D = 1.724
K = 0.2069 G = 0.03695 D = 2.241
K = 0 G = 0 D = 3.379
K = 0.06897 G = 0.007389 D = 2.759
K = 0.09195 G = 0.01232 D = 2.414
K = 0.06897 G = 0.007389 D = 2.759
K = 0.1149 G = 0.01478 D = 2.552
K = 0 G = 0 D = 2.241
K = 0.06897 G = 0.007389 D = 2.034
K = 0 G = 0 D = 2.379
K = 0 G = 0 D = 2
K = 0 G = 0 D = 2.103
K = 0.8 G = 1 D = 1
K = 0.8381 G = 1 D = 1
K = 0.819 G = 1 D = 1
K = 0.819 G = 1 D = 1
K = 0.819 G = 1 D = 1
K = 0.8 G = 1 D = 1
K = 0.781 G = 1 D = 1
K = 0.5333 G = 0.2319 D = 1.314
K = 0.3429 G = 0.06891 D = 1.6
K = 0.3048 G = 0.06218 D = 1.657
K = 0.2095 G = 0.03025 D = 2.086
K = 0.07619 G = 0.008403 D = 2.4
K = 0 G = 0 D = 2.8
K = 0.1524 G = 0.01681 D = 2.486
K = 0.1333 G = 0.01345 D = 2
K = 0 G = 0 D = 2.657
K = 0.1143 G = 0.01008 D = 1.829
K = 0.09524 G = 0.01008 D = 1.857
K = 0.07619 G = 0.006723 D = 2.029
K = 0 G = 0 D = 2.114
K = 0.85 G = 1 D = 1
K = 0.8333 G = 1 D = 1
K = 0.8667 G = 1 D = 1
K = 0.8333 G = 1 D = 1
K = 0.8333 G = 1 D = 1
K = 0.8167 G = 0.95 D = 1.025
K = 0.75 G = 0.8551 D = 1.075
K = 0.6 G = 0.641 D = 1.225
K = 0.3833 G = 0.0859 D = 1.6
K = 0.3167 G = 0.07564 D = 1.65
K = 0.1 G = 0.008974 D = 2.45
K = 0.1667 G = 0.02179 D = 2.175
K = 0.06667 G = 0.00641 D = 2.375
K = 0.06667 G = 0.00641 D = 2.45
K = 0.2333 G = 0.02436 D = 1.575
K = 0.08333 G = 0.00641 D = 2.275
K = 0.05 G = 0.005128 D = 2.2
K = 0.08333 G = 0.00641 D = 2.025
K = 0.03333 G = 0.002564 D = 1.9
K = 0.01667 G = 0.001282 D = 1.95
K = 0.8261 G = 1 D = 1
K = 0.8261 G = 1 D = 1
K = 0.8406 G = 1 D = 1
K = 0.8261 G = 1 D = 1
K = 0.8406 G = 1 D = 1
K = 0.8261 G = 1 D = 1
K = 0.7536 G = 0.8734 D = 1.022
K = 0.6377 G = 0.8725 D = 1.152
K = 0.4783 G = 0.1913 D = 1.283
K = 0.4203 G = 0.2164 D = 1.326
K = 0.1594 G = 0.01546 D = 1.783
K = 0.2029 G = 0.02512 D = 2.152
K = 0.1594 G = 0.01256 D = 2.022
K = 0.1304 G = 0.01063 D = 2.152
K = 0.05797 G = 0.003865 D = 2.348
K = 0.02899 G = 0.001932 D = 2.196
K = 0.1449 G = 0.01643 D = 1.739
K = 0.07246 G = 0.005797 D = 1.891
K = 0.1159 G = 0.01159 D = 1.783
K = 0.1014 G = 0.006763 D = 1.761
K = 0.8462 G = 1 D = 1
K = 0.8333 G = 1 D = 1
K = 0.8718 G = 1 D = 1
K = 0.8718 G = 1 D = 1
K = 0.8333 G = 1 D = 1
K = 0.8205 G = 1 D = 1
K = 0.7436 G = 0.9238 D = 1.038
K = 0.6538 G = 0.7489 D = 1.135
K = 0.4744 G = 0.3575 D = 1.212
K = 0.3846 G = 0.08069 D = 1.365
K = 0.2821 G = 0.03092 D = 1.75
K = 0.2821 G = 0.03997 D = 1.577
K = 0.1154 G = 0.01207 D = 2.135
K = 0.08974 G = 0.006787 D = 2.212
K = 0.1282 G = 0.01357 D = 2.019
K = 0.0641 G = 0.003771 D = 2.077
K = 0.1538 G = 0.01508 D = 1.942
K = 0.05128 G = 0.003017 D = 1.885
K = 0.1282 G = 0.009804 D = 1.731
K = 0.03846 G = 0.002262 D = 1.923
K = 0.8506 G = 1 D = 1
K = 0.8391 G = 1 D = 1
K = 0.8736 G = 1 D = 1
K = 0.8506 G = 1 D = 1
K = 0.8506 G = 1 D = 1
K = 0.8161 G = 1 D = 1
K = 0.7586 G = 0.8113 D = 1
K = 0.6437 G = 0.4688 D = 1.224
K = 0.5402 G = 0.2414 D = 1.345
K = 0.4368 G = 0.07743 D = 1.31
K = 0.3103 G = 0.05082 D = 1.672
K = 0.2989 G = 0.03509 D = 1.586
K = 0.2299 G = 0.02299 D = 1.741
K = 0.1609 G = 0.01028 D = 1.845
K = 0.1264 G = 0.009074 D = 2.052
K = 0.1839 G = 0.01391 D = 1.793
K = 0.1149 G = 0.008469 D = 1.897
K = 0.1724 G = 0.01149 D = 1.69
K = 0.09195 G = 0.005445 D = 1.776
K = 0.05747 G = 0.00363 D = 1.931
K = 0.8677 G = 1 D = 1
K = 0.8571 G = 1 D = 1
K = 0.8466 G = 1 D = 1
K = 0.8466 G = 1 D = 1
K = 0.836 G = 0.9683 D = 1.048
K = 0.8254 G = 1 D = 1
K = 0.7831 G = 0.9683 D = 1.048
K = 0.6878 G = 0.7901 D = 1.095
K = 0.5608 G = 0.3205 D = 1.222
K = 0.4339 G = 0.1116 D = 1.587
K = 0.3598 G = 0.06298 D = 1.651
K = 0.254 G = 0.02048 D = 1.698
K = 0.2434 G = 0.01997 D = 1.667
K = 0.2116 G = 0.02099 D = 1.683
K = 0.1799 G = 0.01741 D = 1.762
K = 0.1587 G = 0.01178 D = 1.937
K = 0.1376 G = 0.008193 D = 1.746
K = 0.1905 G = 0.01024 D = 1.556
K = 0.09524 G = 0.00512 D = 1.873
K = 0.09524 G = 0.005632 D = 1.81
K = 0.8599 G = 1 D = 1
K = 0.8696 G = 1 D = 1
K = 0.8599 G = 1 D = 1
K = 0.8502 G = 1 D = 1
K = 0.8502 G = 1 D = 1
K = 0.8309 G = 1 D = 1
K = 0.7633 G = 0.971 D = 1.058
K = 0.6667 G = 0.7562 D = 1.145
K = 0.57 G = 0.2434 D = 1.261
K = 0.4928 G = 0.2971 D = 1.304
K = 0.3961 G = 0.1002 D = 1.507
K = 0.3382 G = 0.02643 D = 1.449
K = 0.2415 G = 0.01918 D = 1.667
K = 0.1739 G = 0.01321 D = 1.812
K = 0.2222 G = 0.01577 D = 1.696
K = 0.1546 G = 0.009378 D = 1.87
K = 0.09662 G = 0.004689 D = 1.913
K = 0.09662 G = 0.007246 D = 1.797
K = 0.1449 G = 0.009804 D = 1.725
K = 0.07729 G = 0.00341 D = 1.812
K = 0.8711 G = 1 D = 1
K = 0.8889 G = 1 D = 1
K = 0.8711 G = 1 D = 1
K = 0.8711 G = 1 D = 1
K = 0.8622 G = 0.9733 D = 1.04
K = 0.8356 G = 0.9733 D = 1.027
K = 0.7733 G = 0.947 D = 1.053
K = 0.6844 G = 0.755 D = 1.08
K = 0.5956 G = 0.3142 D = 1.133
K = 0.5244 G = 0.1705 D = 1.347
K = 0.4444 G = 0.0955 D = 1.307
K = 0.3733 G = 0.05622 D = 1.427
K = 0.32 G = 0.02883 D = 1.64
K = 0.2044 G = 0.01297 D = 1.693
K = 0.2489 G = 0.02378 D = 1.52
K = 0.1511 G = 0.01081 D = 1.84
K = 0.1244 G = 0.007207 D = 1.747
K = 0.1333 G = 0.007568 D = 1.813
K = 0.1511 G = 0.007568 D = 1.667
K = 0.1689 G = 0.007928 D = 1.573
K = 0.8889 G = 1 D = 1
K = 0.8889 G = 1 D = 1
K = 0.8971 G = 1 D = 1
K = 0.8807 G = 1 D = 1
K = 0.8807 G = 1 D = 1
K = 0.8477 G = 1 D = 1
K = 0.7901 G = 0.9753 D = 1.012
K = 0.6831 G = 0.7682 D = 1.123
K = 0.6008 G = 0.3728 D = 1.111
K = 0.5267 G = 0.162 D = 1.235
K = 0.4362 G = 0.2247 D = 1.383
K = 0.3786 G = 0.07191 D = 1.432
K = 0.3128 G = 0.03457 D = 1.568
K = 0.2551 G = 0.01698 D = 1.593
K = 0.2222 G = 0.01204 D = 1.63
K = 0.2222 G = 0.01389 D = 1.58
K = 0.2058 G = 0.01636 D = 1.679
K = 0.1811 G = 0.01636 D = 1.654
K = 0.1235 G = 0.006481 D = 1.741
K = 0.09877 G = 0.005247 D = 1.79
K = 0.8605 G = 0.9767 D = 1.023
K = 0.876 G = 1 D = 1
K = 0.876 G = 1 D = 1
K = 0.8837 G = 1 D = 1
K = 0.8605 G = 0.9767 D = 1.047
K = 0.845 G = 0.9767 D = 1.012
K = 0.7907 G = 0.9538 D = 1.023
K = 0.7132 G = 0.7817 D = 1.14
K = 0.6047 G = 0.5458 D = 1.174
K = 0.5426 G = 0.2971 D = 1.337
K = 0.4496 G = 0.2528 D = 1.372
K = 0.4186 G = 0.1075 D = 1.349
K = 0.2946 G = 0.03174 D = 1.651
K = 0.2868 G = 0.02654 D = 1.512
K = 0.3101 G = 0.02709 D = 1.547
K = 0.2016 G = 0.01505 D = 1.756
K = 0.1938 G = 0.01341 D = 1.593
K = 0.124 G = 0.00684 D = 1.791
K = 0.1163 G = 0.005472 D = 1.779
K = 0.06977 G = 0.002462 D = 1.86
K = 0.8696 G = 0.9357 D = 1.022
K = 0.8841 G = 1 D = 1
K = 0.8986 G = 1 D = 1
K = 0.8841 G = 1 D = 1
K = 0.8768 G = 1 D = 1
K = 0.8478 G = 1 D = 1
K = 0.7899 G = 0.9145 D = 1.098
K = 0.7174 G = 0.8944 D = 1.022
K = 0.6304 G = 0.4451 D = 1.163
K = 0.5797 G = 0.4071 D = 1.196
K = 0.5 G = 0.107 D = 1.293
K = 0.413 G = 0.04897 D = 1.413
K = 0.3768 G = 0.05232 D = 1.413
K = 0.2826 G = 0.02437 D = 1.598
K = 0.3261 G = 0.02891 D = 1.38
K = 0.2101 G = 0.01457 D = 1.696
K = 0.2101 G = 0.01481 D = 1.609
K = 0.1087 G = 0.005256 D = 1.772
K = 0.2319 G = 0.01457 D = 1.522
K = 0.1087 G = 0.004539 D = 1.739
K = 0.8776 G = 0.9796 D = 1.01
K = 0.8844 G = 1 D = 1
K = 0.8776 G = 1 D = 1
K = 0.8776 G = 1 D = 1
K = 0.8707 G = 1 D = 1
K = 0.8435 G = 1 D = 1
K = 0.7823 G = 0.9796 D = 1.02
K = 0.7007 G = 0.8618 D = 1.143
K = 0.6463 G = 0.6089 D = 1.143
K = 0.5918 G = 0.4385 D = 1.245
K = 0.517 G = 0.3099 D = 1.327
K = 0.4422 G = 0.05765 D = 1.357
K = 0.3741 G = 0.04229 D = 1.388
K = 0.3333 G = 0.02651 D = 1.286
K = 0.2993 G = 0.02377 D = 1.49
K = 0.2721 G = 0.01957 D = 1.49
K = 0.2041 G = 0.009468 D = 1.541
K = 0.2721 G = 0.01557 D = 1.439
K = 0.1837 G = 0.01031 D = 1.592
K = 0.08844 G = 0.003997 D = 1.796
K = 0.8846 G = 0.9808 D = 1.019
K = 0.891 G = 1 D = 1
K = 0.891 G = 1 D = 1
K = 0.8846 G = 1 D = 1
K = 0.8718 G = 1 D = 1
K = 0.8462 G = 1 D = 1
K = 0.7821 G = 0.8712 D = 1.048
K = 0.75 G = 0.9429 D = 1.067
K = 0.6538 G = 0.6833 D = 1.192
K = 0.5833 G = 0.592 D = 1.212
K = 0.5321 G = 0.2507 D = 1.221
K = 0.4679 G = 0.07711 D = 1.221
K = 0.4295 G = 0.1561 D = 1.288
K = 0.359 G = 0.02707 D = 1.317
K = 0.3269 G = 0.02259 D = 1.365
K = 0.2372 G = 0.01363 D = 1.49
K = 0.2692 G = 0.01792 D = 1.442
K = 0.2244 G = 0.01251 D = 1.5
K = 0.1538 G = 0.006721 D = 1.644
K = 0.1667 G = 0.007282 D = 1.606
K = 0.8869 G = 0.9817 D = 1.018
K = 0.893 G = 1 D = 1
K = 0.893 G = 1 D = 1
K = 0.8869 G = 1 D = 1
K = 0.8807 G = 1 D = 1
K = 0.8257 G = 0.9455 D = 1.073
K = 0.8073 G = 0.9455 D = 1.046
K = 0.7278 G = 0.9278 D = 1.055
K = 0.6789 G = 0.8078 D = 1.119
K = 0.581 G = 0.4422 D = 1.183
K = 0.5566 G = 0.1111 D = 1.211
K = 0.4587 G = 0.133 D = 1.349
K = 0.3976 G = 0.04553 D = 1.376
K = 0.3792 G = 0.04417 D = 1.321
K = 0.3425 G = 0.02922 D = 1.321
K = 0.2752 G = 0.01461 D = 1.45
K = 0.2446 G = 0.01206 D = 1.495
K = 0.2446 G = 0.01529 D = 1.523
K = 0.1529 G = 0.006626 D = 1.642
K = 0.1529 G = 0.008325 D = 1.633
K = 0.8986 G = 1 D = 1
K = 0.8928 G = 1 D = 1
K = 0.9043 G = 1 D = 1
K = 0.887 G = 1 D = 1
K = 0.887 G = 1 D = 1
K = 0.8348 G = 0.9826 D = 1.009
K = 0.8116 G = 0.9654 D = 1.035
K = 0.7304 G = 0.8491 D = 1.165
K = 0.6609 G = 0.4792 D = 1.139
K = 0.6087 G = 0.3329 D = 1.165
K = 0.5449 G = 0.2354 D = 1.313
K = 0.5043 G = 0.2139 D = 1.287
K = 0.4522 G = 0.05706 D = 1.243
K = 0.3768 G = 0.03402 D = 1.339
K = 0.3478 G = 0.0357 D = 1.322
K = 0.2667 G = 0.01526 D = 1.443
K = 0.2725 G = 0.01541 D = 1.417
K = 0.2377 G = 0.01297 D = 1.487
K = 0.2145 G = 0.01144 D = 1.548
K = 0.1681 G = 0.005492 D = 1.548
0.07
0.14
0.21
0.28
0.35
0.09
0.18
0.27
0.36
c
e
c
X