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This research investigates the electronic and geometrical structures of diamond C(100) surfaces using ab initio methods.

Ab initiostudy of diamond C(100) surfaces

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This research investigates the electronic and geometrical structures of diamond C(100) surfaces using ab initio methods.
Utilized ab initio local-density-approximation methods for electronic and geometrical structure analysis.
Calculated densities of states for various C(100) surface configurations.
Assessed stability of hypothetical surface configurations.
Surface states for the (2x1) surface are attributed to the clean C(100)(2x1).
The C(100)(1x1):2H structure is found to be energetically unstable.
The C(100)(3x1):1.33H configuration is favored over the C(100)(2x1):H.

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Ab initio methods examine electronic and geometrical structures of C(100) surfaces, indicating stability differences.

Yang et al. (1993) studied this question.

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