Hydrogen Bond Dynamics in Proton-Conducting Lanthanum Arsenate
Hydrogen Bond Dynamics in Proton-Conducting Lanthanum Arsenate
复制标题
质子传导砷酸镧中的氢键动力学
DOI：
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发表时间：
2013
期刊：
影响因子：
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通讯作者：
K. Matsunaga
中科院分区：
文献类型：
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作者：
K. Toyoura;K. Matsunaga
采用第一性原理计算结合轻推弹性带（NEB）方法和动力学蒙特卡罗（KMC）方法，对正砷酸镧（LaAsO4）中质子的掺入和迁移机制进行了理论研究.在晶体中发现了9个质子位和20条连接质子位的迁移路径，导致了LaAsO4的质子扩散率和电导率的各向异性。还进行了第一性原理声子计算来讨论宿主晶格柔性与迁移质子周围弛豫之间的关系。质子迁移过程中的晶格弛豫主要由AsO4单元的旋转和平移组成，四面体的畸变很小。这反映了与AsO4弯曲和拉伸模式相比，归因于AsO4旋转和平移的振动模式的本征频率相对较低。这种动态的主机晶格和质子应该是常见的原…
The proton incorporation and migration mechanisms in lanthanum ortho-arsenate, LaAsO4, have theoretically been investigated using first-principles calculations in conjunction with the nudged elastic band (NEB) method and the kinetic Monte Carlo (KMC) method. Nine proton sites and twenty migration paths connecting the proton sites were found in the crystal, which result in the anisotropic proton diffusivity and conductivity of LaAsO4. First-principles phonon calculations have also been performed to discuss the relation between the host lattice flexibility and relaxation around a migrating proton. The involved host lattice relaxation during the proton migration mainly consists of rotations and translations of AsO4 units with little distortion of the tetrahedra. This reflects the relatively low eigenfrequencies of vibrational modes attributed to the AsO4 rotations and translations in comparison with the AsO4 bending and stretching modes. Such dynamics of the host lattice and protons should be common in proto...
影响因子：
41.2
作者：
Kendrick, Emma;Kendrick, John;Slater, Peter R.
通讯作者：
Slater, Peter R.