Structure of crystalline methanol at high pressure

DR Allan*, SJ Clark, MJP Brugmans, GJ Ackland, WL Vos

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

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.
Original languageEnglish
Pages (from-to)R11809-R11812
Number of pages4
JournalPhysical review B: Condensed matter and materials physics
Volume58
Issue number18
Publication statusPublished - 1 Nov 1998

Keywords

  • EFFECTIVE PAIR POTENTIALS
  • X-RAY-DIFFRACTION
  • MOLECULAR-DYNAMICS
  • GLYCEROL
  • ABINITIO
  • ETHANOL
  • PSEUDOPOTENTIALS
  • VISCOSITY
  • STATE
  • WATER

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