Hydrogen cluster
From Avogadro - Free cross-platform molecule editor
Contents |
Task
Create 7 molecules of hydrogen. Run optimization and correct figure until all molecules are standing in a flat hexagonal order. Check the energy of interaction and distance between molecules.
Solution
| Cell parameters | a | b | c | α | β | γ |
|---|---|---|---|---|---|---|
| Webelements[1] | 470 pm | 470 pm | 340 pm | 90.000° | 90.000° | 120.000° |
| UFF | 486-496 pm | 486-496 pm | 324 pm | 90.000° | 90.000° | 120.000° |
- Space group: P63/mmc (Space group number: 194)
- Structure: hcp (hexagonal close-packed).
Issues
Melting of this cluster is poorely controllable.
Cluster is a bit deformed, with long optimization some molecules tend to rotate and stand skew to neighbours.
Given configuration differs greatly from one shown at [2]. I can see no cause for it, so it's possible that webelements has wrong picture.
