ISSN:
1573-2746
Keywords:
grain boundary
;
diamond
;
tight-binding method
;
electronic structure
;
electron energy-loss spectroscopy
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
,
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
,
Physics
Notes:
Abstract The atomic and electronic structure of the {211} Σ=3 boundary in diamond has been calculated by using the transferable tight-binding method. Several atomic models with symmetry consistent with the electron microscopy observation have been dealt with. The four-fold coordinated model is the most stable, although its interfacial energy is fairly high as compared with four-fold coordinated configurations in Si and other boundaries in diamond. Thus the models with three-fold coordinated sites may exist partially as defects. The electron energy-loss spectra of this boundary have been calculated by the tight-binding method for the first time. The K-edge spectra of the models with three-fold coordinated sites have small peaks below the bulk conduction-band peak caused by unoccupied gap states. These can explain the increases at the position of the π* peak below the σ* peak in the observed spectra of this boundary.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00240238
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