We have determined the crystal structure, including all atomic positions, of methanol at high pressure and room temperature by a combination of x-ray diffraction experiments and ab initio pseudopotential calculations. The structure has triclinic P1̄ symmetry with six molecules per unit cell. The molecules form strained hydrogen-bonded chains in a unique sequence of molecules in a two-parallel and one-antiparallel arrangement. This complex structure reveals that at high pressures, hydrogen bonding is important relative to repulsive forces, and may explain the glass forming capabilities of this simple alcohol.
|Number of pages||4|
|Journal||Physical review B: Condensed matter and materials physics|
|Publication status||Published - 1 Nov 1998|
- EFFECTIVE PAIR POTENTIALS