Atomic Charge Distribution in Diamondlike Amorphous Carbon
- 1 July 1991
- journal article
- Published by IOP Publishing in Japanese Journal of Applied Physics
- Vol. 30 (7A) , L1149
- https://doi.org/10.1143/jjap.30.l1149
Abstract
Based on semiempirical molecular orbital calculations, we propose an empirical formula for the calculation of net atomic charges in diamondlike amorphous carbon. These charges are in a linear relationship with bond angle distortions involving first and second neighbors. On the basis of the estimated charge fluctuation we predict that the integrated infrared absorption intensity will be within the range of 70000 to 120000 cm-2.Keywords
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