New Insights into the Atomic Structure of 45S5 Bioglass by Means of Solid-State NMR Spectroscopy and Accurate First-Principles Simulations
New Insights into the Atomic Structure of 45S5 Bioglass by Means of Solid-State NMR Spectroscopy and Accurate First-Principles Simulations
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通过固态核磁共振波谱和准确的第一原理模拟对 45S5 生物玻璃原子结构的新见解
DOI：
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发表时间：
2010
期刊：
影响因子：
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通讯作者：
M. Menziani
中科院分区：
文献类型：
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作者：
A. Pedone;T. Charpentier;G. Malavasi;M. Menziani
将经典分子动力学模拟与密度泛函理论计算相结合的集成计算方法已用于模拟具有多达 248 个原子的 45S5 Bioglass 结构模型的固态 17O 和 23Na MQMAS、29Si、31P 和 23Na 静态和 MAS NMR 谱。与本工作中收集的实验光谱（45S5 生物玻璃的 17O MQMAS 光谱首次在文献中报道）进行比较，显示出极好的一致性。这些结果为有关这种具有重大医学意义的玻璃的原子级结构细节的基本开放问题提供了深入的见解。特别是，由 Qn 分布描述的主体二氧化硅网络（Qn 物质是与 n 个桥接氧键合的网络形成离子），由与 Q3Si（22.3%）物质交联的 Q2Si（67.2%）SiO4 四面体的链和环组成，并由少量 Q1Si（10.1%）物质终止。 31P NMR 和 17O MQMAS 实验均未检测到 Si−O−P 桥...
An integrated computational method that couples classical molecular dynamics simulations with density functional theory calculations has been used to simulate the solid-state 17O and 23Na MQMAS, 29Si, 31P, and 23Na static and MAS NMR spectra of the 45S5 Bioglass structural models with up to 248 atoms. Comparison with the experimental spectra collected in this work (the 17O MQMAS spectrum of the 45S5 Bioglass is reported for the first time in the literature) shows an excellent agreement. The results provide deep insights into fundamental open questions regarding the atomic-scale structural details of this glass of great medical interest. In particular, the host silica network, described by the Qn distribution (a Qn species is a network-forming ion bonded to n bridging oxygens), consists of chains and rings of Q2Si (67.2%) SiO4 tetrahedra cross-linked with Q3Si (22.3%) species and terminated by a low quantity of Q1Si (10.1%) species. No Si−O−P bridges have been detected by both 31P NMR and 17O MQMAS experim...