Respected Sir,
In my calculation of 1-D Si nanowire in its different shapes such as linear, ladder, square, dumbbell, hexagonal etc. The zigzag nanowire of Si attains the lowest total energy amongst all and treated as the most stable one? So, does it imply that zigzag,ladder and square nanowires of Si are more stable than bulk Si? Can you please provide me the formula for calculating the cohesive energy of bulk structures using total energy of bulk.
The fact that zigzag nanowires of Si possess the highest binding energy which seems to suggest that it has the largest numbers of nearest neighbor (nn) atoms, among all the nanowires considered. But the fact is that it has only two atoms,whereas square and dumbbell nanowire structures look more closely packed in my case. There is not any kind of rearrangement occurring after relaxation, resulting in more number of nn in zigzag NWs compared to rest?
How on the basis of lowest total enery and highest binding energy I will strictly define the stability of Si zigzag as most stable structure? Without the discussion of nn ( As the number of nearest neighbours increase, the binding energy increase).
With Highest Regards!
