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Density Functional Theory Studies of Chemisorption and Diffusion Properties of Ni and Ni−Thiophene Complexes on the MoS 2 Basal Plane

✍ Scribed by Sorescu, Dan C.; Sholl, David S.; Cugini, Anthony V.


Book ID
126160266
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
966 KB
Volume
107
Category
Article
ISSN
0022-3654

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## Abstract A theoretical density functional study of the magnetostructural correlations in a series of cyano‐bridged MoNi systems is presented. Our calculations by two approaches with several local density approximations (LDAs) and generalized gradient approximations (GGAs) show that: (1) the infl