Absence of proton tunneling during the hydrogen-bond symmetrization inδ−AlOOH,Physical Review B

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Absence of proton tunneling during the hydrogen-bond symmetrization inδ−AlOOH
Physical Review B ( IF 3.2 ) Pub Date : 2021-09-24 , DOI: 10.1103/physrevb.104.104311
Florian Trybel _{1,

2} , Thomas Meier _{1,

3} , Biao Wang _{1,

4} , Gerd Steinle-Neumann ₁

Affiliation

δ - AlOOH

is of significant crystallochemical interest due to a subtle structural transition near 10 GPa from a

P 2_{1} n m

to a

P n n m

structure, the nature and origin of hydrogen disorder, the symmetrization of the O-

H \dots O

hydrogen bond and their interplay. We perform a series of density functional theory-based simulations in combination with high-pressure nuclear magnetic resonance (NMR) experiments on

δ - AlOOH

up to 40 GPa with the goal to better characterize the hydrogen potential and therefore the nature of hydrogen disorder. Simulations predict a phase transition in agreement with our NMR experiments at