期刊
PHYSICAL REVIEW B
卷 62, 期 4, 页码 2397-2400出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.62.2397
关键词
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In the past it has been claimed that lamellar molybdenum disulfide MoS2 undergoes a deep structural transformation upon lithium intercalation. In the absence of accurate x-ray diffraction data, the structure of LiMoS2 is not clearly known, even if recent x-ray absorption spectroscopy results indicate a cluster formation of molybdenum. First principle calculations have been performed in using the full-potential linearized augmented plane wave method. They predict a cluster formation mode in the so-called ''diamond-chain'' scheme and an ABAB sulfur stacking mode. This proposed structure is in agreement with all available experimental results. Calculations indicate that a charge-density-wave phenomenon would be at the origin of such a cluster formation.
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