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First-principles study of van der Waals interactions in MoS 2 and MoO 3

✍ Scribed by Peelaers, H; Van de Walle, C G


Book ID
127332718
Publisher
Institute of Physics
Year
2014
Tongue
English
Weight
671 KB
Volume
26
Category
Article
ISSN
0953-8984

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Ab initio study of isomers of neutral an
✍ G.A. Bogdanchikov; A.V. Baklanov; D.H. Parker πŸ“‚ Article πŸ“… 2003 πŸ› Elsevier Science 🌐 English βš– 204 KB

Ab initio calculations at the MP2 level have been carried out for two most stable neutral isomers of van der Waals dimer (CH 3 I) 2 and for their ionized forms. It was found within MP4(SDTQ)//MP2 approach that neutral head-to-tail HT isomer (dimerization energy )778 cm Γ€1 ) is more stable than head-