Hi all,
I am trying to model an H2 Molecule on silicene surface and i am using a modified tersoff potential based on this publication J. Appl. Phys. 86, 1843 (1999) but it seems that there is no interaction formed between Si-H and H-H. When i try to apply heat on the system, the Si atoms are vibrating and the H atoms are not moving at all. I dont know what to do anymore. I have tried to put velocities on the H2 molecule and use the rigid command so that the two H2 atoms will not separate but it seems like that it is not the way it should be for when I try to put 1000K, the H2 atoms did not remove from the surface. Rather, it just moved on the surface like when I pu 40K or 50K. ANyway, I used berendsen thermostat on this simulation.
Your help is greatly appreciated!
Miq
Here’s my modified tersoff parameters:
Values are based from:
[1] Phys. Rev. B, 39, 5566-5568 (1989)
[2] Phys. Rev. B, 41, 3248 (1990)
[3] J. Appl. Phys. 86, 1843 (1999)
Hi all,
I am trying to model an H2 Molecule on silicene surface and i am using a
modified tersoff potential based on this publication J. Appl. Phys. 86, 1843
(1999) but it seems that there is no interaction formed between Si-H and
H-H. When i try to apply heat on the system, the Si atoms are vibrating and
the H atoms are not moving at all. I dont know what to do anymore. I have
tried to put velocities on the H2 molecule and use the rigid command so that
the two H2 atoms will not separate but it seems like that it is not the way
it should be for when I try to put 1000K, the H2 atoms did not remove from
the surface. Rather, it just moved on the surface like when I pu 40K or 50K.
ANyway, I used berendsen thermostat on this simulation.
this can have lots of reasons:
have you run tests whether your potential file it correct and uses the
correct units?
i would suggest to run tests with pure Si first.
what you describe as behavior sound a lot like some issue in the way
how you have set up your simulation.
axel.