期刊
PHYSICAL REVIEW LETTERS
卷 107, 期 18, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.107.185701
关键词
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资金
- EPSRC [EP/F067496]
- European Research Council
- UCL
- EURYI
- NSF [CHE-0956500]
- Office of Science of the Department of Energy [DE-AC05-00OR22725]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0956500] Funding Source: National Science Foundation
- Engineering and Physical Sciences Research Council [EP/F067496/1] Funding Source: researchfish
- EPSRC [EP/F067496/1] Funding Source: UKRI
The first principles methods, density-functional theory and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen bonding in ambient and high-pressure phases of ice. At higher pressure, the contribution to the lattice energy from vdW increases and that from hydrogen bonding decreases, leading vdW to have a substantial effect on the transition pressures between the crystalline ice phases. An important consequence, likely to be of relevance to molecular crystals in general, is that transition pressures obtained from density-functional theory exchange-correlation functionals which neglect vdW forces are greatly overestimated.
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