Title of article
QUANTUM-CHEMICAL MODELING OF THE ATOMIC AND ELECTRONIC STRUCTURE OF THIN DIAMOND-LIKE NANOCRYSTALLITES
Author/Authors
Ivanovskii، A.L. نويسنده , , Ivanovskaya، V.V. نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2006
Pages
4
From page
207
To page
210
Abstract
The structural and electronic characteristics of thin diamond-like nanocrystallites (with cross-sectional areas 5 < S < 280 Å2) were investigated by the electron density functional tight binding (DFTB) method. A new type of extended “hybrid” (sp3 + sp2 ) nanostructures, in the form of monolithic diamond-like sp^3 crystallites encapsulated in a graphite-like sp^2 shell, was discovered.
Keywords
diamond-like nanocrystallites , morphology , atomic structure , Electronic structure
Journal title
Theoretical and Experimental Chemistry
Serial Year
2006
Journal title
Theoretical and Experimental Chemistry
Record number
122393
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