Formation Energies of the Lithium Intercalations in MoS2

材料科学技术（英文）, 2006, 22(1): 40-44.

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1.Department of Physics, Xiamen University, Xiamen 361005, China

2.Department of Physics, Jimei University, Xiamen 361021, China

3.Department of Physics, Xiamen University, Xiamen 361005, China

4.Department of Physics, Xiamen University, Xiamen 361005, China

5.State Key Lab for Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 36100, China

基金项目: 中国科学院资助项目(10374076) 福建省自然科学基金(E0410025,E032001)

Formation Energies of the Lithium Intercalations in MoS2

Keywords： Formation energies

First-principles calculations have been performed to study the lithium intercalations in MoS2. The formation energies, changes of volumes, electronic structures and charge densities of the lithium intercalations in MoS2 are presented. Our calculations show that during lithium intercalations in MoS2, the lithium intercalation formation energies per lithium atom are between 2.5 eV to 3.0 eV, The volume expansions of MoS2 due to lithium intercalations are relatively small

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Formation Energies of the Lithium Intercalations in MoS2

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