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Structure, Energetics, and Electronic Properties of the Surface of a Promoted MoS2 Catalyst: An ab Initio Local Density Functional Study

✍ Scribed by P. Raybaud; J. Hafner; G. Kresse; S. Kasztelan; H. Toulhoat


Book ID
112255974
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
716 KB
Volume
190
Category
Article
ISSN
0021-9517

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Ab-initio calculations using three large gaussian basis sets arc reported for the unstable molecule SF2. The cffcct on tbc energy and computed geometry of polarhation functions and their expcrnents is examined, and a variety of one4cciron propertics computed.