Multi-phonon proton transfer pathway in a molecular organic ferroelectric crystal,Physical Chemistry Chemical Physics

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Multi-phonon proton transfer pathway in a molecular organic ferroelectric crystal
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2021-1-11 , DOI: 10.1039/d0cp04236f
Matthew T. O. Okenyi _{1,

2,

3,

4} , Laura E. Ratcliff _{1,

2,

3,

4} , Aron Walsh _{1,

2,

3,

4,

5}

Affiliation

While the majority of ferroelectrics research has been focused on inorganic ceramics, molecular ferroelectrics can also combine large spontaneous polarization with high Curie temperatures. However, the microscopic mechanism of their ferroelectric switching is not fully understood. We explore proton tautomerism in the prototypical case of croconic acid, C₅O₅H₂. In order to determine how efficiently ferroelectricity in croconic acid is described in terms of its Γ-point phonon modes, the minimum energy path between its structural ground states is approximated by projection onto reduced basis sets formed from subsets of these modes. The potential energy curve along the minimum energy path was found to be sensitive to the order of proton transfer, which requires a large subset (≳8) of the modes to be approximated accurately. Our findings suggest rules for the construction of effective Hamiltonians to describe proton transfer ferroelectrics.

中文翻译：

分子有机铁电晶体中的多声子质子传递途径

尽管大多数铁电学研究都集中在无机陶瓷上，但是分子铁电学也可以将大自发极化与居里温度高结合起来。但是，尚未完全了解其铁电开关的微观机理。我们探讨了在典型情况下的可可酸C ₅ O ₅ H ₂中的质子互变异构现象。为了确定用Γ来描述croconic acid中铁电的效率如何对于点声子模式，其结构基态之间的最小能量路径通过投影到由这些模式的子集形成的简化基集上来近似。发现沿着最小能量路径的势能曲线对质子转移的顺序很敏感，这要求较大的子集（≳8）才能精确地近似。我们的发现提出了构造有效的哈密顿量来描述质子转移铁电体的规则。

更新日期：2021-01-21

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