Al P5-DFT
From EVOCD
Surface Adsorption Energy Calculation
The necessary tools to perform the surface adsorption energy is shown in this page.
Note: The page is under a continuous developing stage.
One adatom is placed on top of the created surface at the next atomic layer distance. There could be different positions of the adatom on top of the surface, such as bridge-site, four-fold site, etc. The entire structure is then relaxed to determine the adsorption energy. It may be found that depending on the adatom site, the adsorption energy will be different for various adsorped sites. The height of the relaxed adatom is also measured from the top surface layer.
KPOINTS
MK11x11x2 #header file 0 Monkhorst #Style of Kpoints 3 5 1 #Numbers 0 0 0
POSCAR file for (111) surface having 10 Angstroms in a vacuum containing 104 atoms
Al_FCC
1.00000000
7.3485 0.00000000 0.00000000
0.00000000 4.24264 0.00000000
0.00000000 0.00000000 30.7846000
104 <---------------------------------------------------------Once add the adsorbed atom 104 will be 105
CARTESIAN
0 2.1213203 0
1.8371173 3.1819805 0
1.8371173 1.0606602 0
0.61237244 3.1819805 1.7320508
0 0 0
0.61237244 1.0606602 1.7320508
3.6742346 0 0
3.6742346 2.1213203 0
2.4494897 2.1213203 1.7320508
2.4494897 0 1.7320508
5.5113519 3.1819805 0
5.5113519 1.0606602 0
4.286607 3.1819805 1.7320508
4.286607 1.0606602 1.7320508
7.3484692 2.1213203 0
7.3484692 0 0
6.1237244 0 1.7320508
6.1237244 2.1213203 1.7320508
3.0618622 3.1819805 3.4641016
1.2247449 0 3.4641016
3.0618622 1.0606602 3.4641016
1.2247449 2.1213203 3.4641016
0 2.1213203 5.19615
1.8371173 3.1819805 5.19615
1.8371173 1.0606602 5.19615
0 0 5.19615
3.6742346 0 5.19615
3.6742346 2.1213203 5.19615
4.8989795 2.1213203 3.4641016
6.7360968 3.1819805 3.4641016
6.7360968 1.0606602 3.4641016
4.8989795 0 3.4641016
5.5113519 3.1819805 5.19615
5.5113519 1.0606602 5.19615
7.3484692 2.1213203 5.19615
7.3484692 0 5.19615
0.61237244 3.1819805 6.9282008
0.61237244 1.0606602 6.9282008
2.4494897 2.1213203 6.9282008
3.0618622 3.1819805 8.6602516
2.4494897 0 6.9282008
1.2247449 0 8.6602516
3.0618622 1.0606602 8.6602516
1.2247449 2.1213203 8.6602516
4.286607 3.1819805 6.9282008
4.286607 1.0606602 6.9282008
6.1237244 0 6.9282008
6.1237244 2.1213203 6.9282008
4.8989795 2.1213203 8.6602516
6.7360968 3.1819805 8.6602516
6.7360968 1.0606602 8.6602516
4.8989795 0 8.6602516
0 2.1213203 10.3923
1.8371173 3.1819805 10.3923
1.8371173 1.0606602 10.3923
0.61237244 3.1819805 12.124351
0 0 10.3923
0.61237244 1.0606602 12.124351
3.6742346 0 10.3923
3.6742346 2.1213203 10.3923
2.4494897 2.1213203 12.124351
2.4494897 0 12.124351
5.5113519 3.1819805 10.3923
5.5113519 1.0606602 10.3923
4.286607 3.1819805 12.124351
4.286607 1.0606602 12.124351
7.3484692 2.1213203 10.3923
7.3484692 0 10.3923
6.1237244 0 12.124351
6.1237244 2.1213203 12.124351
3.0618622 3.1819805 13.856402
1.2247449 0 13.856402
3.0618622 1.0606602 13.856402
1.2247449 2.1213203 13.856402
0 2.1213203 15.58845
1.8371173 3.1819805 15.58845
1.8371173 1.0606602 15.58845
0 0 15.58845
3.6742346 0 15.58845
3.6742346 2.1213203 15.58845
4.8989795 2.1213203 13.856402
6.7360968 3.1819805 13.856402
6.7360968 1.0606602 13.856402
4.8989795 0 13.856402
5.5113519 3.1819805 15.58845
5.5113519 1.0606602 15.58845
7.3484692 2.1213203 15.58845
7.3484692 0 15.58845
0.61237244 3.1819805 17.320501
0.61237244 1.0606602 17.320501
2.4494897 2.1213203 17.320501
3.0618622 3.1819805 19.052552
2.4494897 0 17.320501
1.2247449 0 19.052552
3.0618622 1.0606602 19.052552
1.2247449 2.1213203 19.052552
4.286607 3.1819805 17.320501
4.286607 1.0606602 17.320501
6.1237244 0 17.320501
6.1237244 2.1213203 17.320501
4.8989795 2.1213203 19.052552
6.7360968 3.1819805 19.052552 Add the extra adatom somewhere here, such that the Z coordinate of adatom is around 21.
6.7360968 1.0606602 19.052552
4.8989795 0 19.052552
