[lammps-users] nanowires

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1

Steve,

I am doing some MD simulations on silicon nanowires which are cut from bulk silicon. There are some open bonds across the surface because of that. I used Stillinger weber potential to model the system. I ran NVT for a long time(2 nanoseconds using 1 fs timestep) and then shifted it to NVE. But the temperature of the system is increasing, even though i didn’t do anything to the system other than shifting ensemble. Do u have any thoughts in this regard?

Thanks
Ajit

2

nope - people often cap dangling bonds when they cut a chunk
out of bulk Si or Si02.

Steve

3

Steve,

how to cap dangling bonds of silicon NW in lammps? I haven’t done that before. Please let me know

Thanks
Ajit

4

don't know - haven't done it

Steve