𝔖 Bobbio Scriptorium
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Ab initio study of the layered semiconductor cluster Bi6I18

✍ Scribed by M.M. Marino; M. Sawamura; W.C. Ermler; C.J. Sandroff


Book ID
107733351
Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
448 KB
Volume
163
Category
Article
ISSN
0009-2614

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Ab initio CAS SCF/MRSDCI calculationswere performed for the naked CuCHz cluster. The ground state is predicted to be the 'B, state having a planar structure. The state arises from Cu('S) and CH2(iB,). The Cu-CH, o bond has a covalent character and the binding energy is 2.23 eV (5 I kcal/mol). The op