论文标题
玻璃状锂磷氧硝酸锂薄膜的局部结构：一种结合的实验和抗趋前方法
Local structure of glassy lithium phosphorus oxynitride thin films: a combined experimental and ab initio approach
论文作者
论文摘要
磷酸锂（Lipon）是一种无定形的固态锂离子导体，表现出针对锂金属阳极的示例性循环。由于对Lipon的结构的了解有限，因此对这种稳定性没有明确的解释。我们通过实验和计算光谱方法提供了RF传播Lipon的结构模型。关于研究化学移动各向异性和偶极相互作用的1D和2D固态核磁共振实验产生的有关短距离结构的信息。将这些结果与第一原理进行比较，化学屏蔽计算LI-P-O/N晶体和从头算分子动力学的无定形Lipon模型，以明确地将玻璃结构鉴定为主要分离的磷酸磷酸盐单体，其中N与磷酸盐二聚体中的顶端和桥接位点中的N掺入N。结构结果表明Lipon的稳定性是其玻璃特征的结果。生产的独立式Lipon膜表现出高度的灵活性，突出了玻璃材料的独特机械性能。
Lithium phosphorus oxynitride (LiPON) is an amorphous solid-state lithium ion conductor displaying exemplary cyclability against lithium metal anodes. There is no definitive explanation for this stability due to the limited understanding of the structure of LiPON. We provide a structural model of RF-sputtered LiPON via experimental and computational spectroscopic methods. Information about the short-range structure results from 1D and 2D solid-state nuclear magnetic resonance experiments investigating chemical shift anisotropy and dipolar interactions. These results are compared with first principles chemical shielding calculations of Li-P-O/N crystals and ab initio molecular dynamics-generated amorphous LiPON models to unequivocally identify the glassy structure as primarily isolated phosphate monomers with N incorporated in both apical and as bridging sites in phosphate dimers. Structural results suggest LiPON's stability is a result of its glassy character. Free-standing LiPON films are produced that exhibit a high degree of flexibility highlighting the unique mechanical properties of glassy materials.
