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A few characteristics are predefined in ADF for all elements of the periodic table, as shown below.
The electronic configuration defines the default occupation numbers in Create mode.
Element |
mass number of default isotope used for mass |
electronic configuration |
H |
1 |
1s1 |
He |
4 |
1s2 |
Li |
7 |
2s1 |
Be |
9 |
2s2 |
B |
11 |
2s22p1 |
C |
12 |
2s22p2 |
N |
14 |
2s22p3 |
O |
16 |
2s22p4 |
F |
19 |
2d22p5 |
Ne |
20 |
2d22p6 |
Na |
23 |
3s1 |
Mg |
24 |
3s2 |
Al |
27 |
3s23p1 |
Si |
28 |
3s23p2 |
P |
31 |
3s23p3 |
S |
32 |
3s23p4 |
Cl |
35 |
3s23p5 |
Ar |
40 |
3s23p6 |
K |
39 |
4s1 |
Ca |
40 |
4s2 |
Sc |
45 |
3d14s2 |
Ti |
48 |
3d24s2 |
V |
51 |
3d34s2 |
Cr |
52 |
3d54s1 |
Mn |
55 |
3d54s2 |
Fe |
56 |
3d64s2 |
Co |
59 |
3d74s2 |
Ni |
58 |
3d94s1, 3d8s2 |
Cu |
63 |
3d104s1 |
Zn |
64 |
3d104s2 |
Ga |
69 |
3d014s24p1 |
Ge |
74 |
3d104s24p2 |
As |
75 |
3d104s24p3 |
Se |
80 |
3d104s24p4 |
Br |
79 |
3d104s24p5 |
Kr |
84 |
3d104s24p6 |
Rb |
85 |
5s1 |
Sr |
88 |
5s2 |
Y |
89 |
4d15s2 |
Zr |
90 |
4d25s2 |
Nb |
93 |
4d45s1 |
Mo |
98 |
4d55s1 |
Tc |
(98) |
4d55s2 |
Ru |
102 |
4d75s1 |
Rh |
103 |
4d85s1 |
Pd |
106 |
4d10 |
Ag |
107 |
4d105s1 |
Cd |
114 |
4d105s2 |
In |
115 |
4d105s25p1 |
Sn |
120 |
4d105s25p2 |
Sb |
121 |
4d105s25p3 |
Te |
130 |
4d105s25p4 |
I |
127 |
4d105s25p5 |
Xe |
132 |
4d105s25p6 |
Cs |
133 |
6s1 |
Ba |
138 |
6s2 |
La |
139 |
5d16s2 |
Ce |
140 |
4f15d16s2 |
Pr |
141 |
4f36s2 |
Nd |
142 |
4f46s2 |
Pm |
(145) |
4f56s2 |
Sm |
152 |
4f66s2 |
Eu |
153 |
4f76s2 |
Gd |
158 |
4f75d16s2 |
Tb |
159 |
4f96s2 |
Dy |
164 |
4f106s2 |
Ho |
165 |
4f11 6s2 |
Er |
166 |
4f126s2 |
Tm |
169 |
4f136s2 |
Yb |
174 |
4f146s2 |
Lu |
175 |
4f145d16s2 |
Hf |
180 |
4f145d26s2 |
Ta |
181 |
4f145d36s2 |
W |
184 |
4f145d46s2 |
Re |
187 |
4f145d56s2 |
Os |
192 |
4f145d66s2 |
Ir |
193 |
4f145d76s2 |
Pt |
195 |
4f145d96s1 |
Au |
197 |
4f145d106s1 |
Hg |
202 |
4f145d106s2 |
Tl |
205 |
4f145d106s26p1 |
Pb |
208 |
4f145d106s26p2 |
Bi |
209 |
4f145d106s26p3 |
Po |
(209) |
4f145d106s26p4 |
At |
(210) |
4f145d106s26p5 |
Rn |
(222) |
4f145d106s26p6 |
Fr |
(223) |
7s1 |
Ra |
(226) |
7s2 |
Ac |
(227) |
6d17s2 |
Th |
232 |
6d27s2 |
Pa |
231 |
5f26d17s2 |
U |
238 |
5f36d17s2 |
Np |
(237) |
5f46d17s2 |
Pu |
(244) |
5f67s2 |
Am |
(243) |
5f77s2 |
Cm |
(247) |
5f76d17s2 |
Bk |
(247) |
5f97s2 |
Cf |
(251) |
5f107s2 |
Es |
(252) |
5f117s2 |
Fm |
(257) |
5f127s2 |
Md |
(258) |
5f137s2 |
No |
(259) |
5f147s2 |
Lr |
(260) |
5f146d17s2 |
Default (most abundant) isotope, used to set atomic mass (nr. of brackets gives mass directly). Default electronic configurations used in Create mode. |