Atomistic simulation of hydroxide ions in inorganic solids
Atomistic simulation of hydroxide ions in inorganic solids
复制标题
无机固体中氢氧根离子的原子模拟
DOI：
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发表时间：
1996
期刊：
影响因子：
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通讯作者：
S. C. Parker
中科院分区：
文献类型：
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作者：
P. Baram;S. C. Parker
本文推导了氢氧根离子与金属氧化物相互作用的经验原子间相互作用势。该模型以固体的Born模型为基础，其主要特点是：首先，OH相互作用主要由莫尔斯势描述，该势最初由扫罗等人用从头算Hartree-Fock方法导出，其次，描述羟基氧与阳离子的短程相互作用的参数遵循Schroder等人建议的方法，该方法确保阳离子-阴离子平衡键距保持在修改阴离子电荷上，并且第三，包括羟基氧离子上的电子极化率。通过将该模型应用于三个系统来描述这种方法的实用性：α-石英中的氢缺陷; α-石英和方钠石表面的氢缺陷;模拟非硅酸盐氢氧化物晶体结构，即Mg（OH）2和Al（OH）3
Abstract This paper describes the derivation of an empirical interatomic potential for the interaction of hydroxide ions with metal oxides. The model is based on the Born model of solids and its major features are firstly that the OH interaction is principally described by a Morse potential, derived originally by Saul et al. using ab initio Hartree-Fock methods, secondly that the parameters describing the short–range interaction of the hydroxyl oxygen with cations follows the approach suggested by Schroder et al. which ensured that the cation-anion equilibrium bond distances were maintained on modifying the anion charge and thirdly that electronic polarizability on the hydroxyl oxygen ion is included. The utility of this approach is described by applying this model to three systems: hydrogen defects in α-quartz; at α-quartz and sodalite surfaces; in modelling non-silicate hydroxide crystal structures, that is Mg(OH)2 and A1(OH)3