Chapter 3 Structural Analysis and First-Principles Calculation of Lithium Vanadium Oxide for Advanced Li-Ion Batteries
ADVANCES IN QUANTUM CHEMISTRY, VOL 54: DV-X ALPHA FOR INDUSTRIAL-ACADEMIC COOPERATION(2008)
摘要
The structural and theoretical possibility of lithium vanadium oxide as next generation negative material for advanced Li-ion batteries is discussed. The initial and charged Li1.1V0.9O2 compounds show R (3) over barm and P (3) over barm(1) hexagonal structures respectively from XRD analysis. The electronic structure and chemical bonding of the Li2.1V0.9O2 and Li1.1V0.9O2 are studied by two kinds of first-principles calculations, molecular orbital (MO) calculations by the DV-X alpha method and the ab initio total-energy and molecular dynamics program VASP (Vienna Ab-initio Simulation Package). Strong V 3d and O 2p orbital mixing is found by both the DV-X alpha calculation and XANES measurements in Li1.1V0.9O2.
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关键词
electronic structure,structure analysis,molecular orbital,molecular dynamic
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