Infrared- and Raman-active phonons of magnetite, maghemite, and hematite: A computer simulation and spectroscopic study
Infrared- and Raman-active phonons of magnetite, maghemite, and hematite: A computer simulation and spectroscopic study
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DOI：
10.1021/jp048748h
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发表时间：
2005-03-24
影响因子：
3.3
通讯作者：
Burns, G
中科院分区：
文献类型：
--
作者：
Chamritski, I;Burns, G
磁铁矿、磁赤铁矿和赤铁矿一直是许多研究的主题，利用振动光谱来确定它们的红外和拉曼活性声子。然而，尚未报道这些铁氧化物的一组完整且明确的实验观察到的光学活性声子。使用具有可转移白金汉势的原子模拟方法为磁铁矿和两个相关相（赤铁矿和磁赤铁矿）的声子密度提供了新数据。
Magnetite, maghemite, and hematite have been the subject of numerous studies using vibration spectroscopy to determine their infrared- and Raman-active phonons. However, no complete and unambiguous set of experimentally observed optically active phonons has yet been reported for these iron oxides. The use of atomistic simulation methods with a transferable Buckingham potential provides new data for the phonon densities of states of magnetite and the two associated phases, hematite and maghemite.