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Theoretical investigation on the electronic structure, elastic properties, and intrinsic hardness of Si 2 N 2 O

โœ Scribed by Ding, Ying-Chun; Chen, Min; Gao, Xiu-Ying; Jiang, Meng-Heng


Book ID
119957028
Publisher
IOP Publishing
Year
2012
Tongue
English
Weight
803 KB
Volume
21
Category
Article
ISSN
1674-1056

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Molecular orbital calculations are reported on the structure and electronic properties of both 2-nitrophenylcyanate and 2-nitrophenylthiocyanate using both the semiempirical AM1 and I' M3 methods and the ab initio 3-21G and 6-31G\*\* basis sets. The resulting structures are compared with crystallogr