XXVIII. The electronic structure of diamond
- 1 March 1952
- journal article
- research article
- Published by Taylor & Francis in Journal of Computers in Education
- Vol. 43 (338) , 338-343
- https://doi.org/10.1080/14786440308520164
Abstract
In this paper the theory of equivalent orbitals is used to consider the electronic structure of diamond. The description in terms of equivalent orbitals is closely related to the usual chemical description since each orbital is localized and corresponds to one of the CC bonds. The Bloch orbitals can be expressed exactly as transforms of these equivalent orbitals. This leads to a new and more accurate method of determining the Bloch orbitals and their energies. For diamond, it is found that the energies can be expressed as an explicit function of the coordinates in reciprocal space. The results are compared with those obtained by Kimball, using the cell method, and the agreement is good. This method has the advantage of relating the valence description of diamond directly with the zone description.Keywords
This publication has 3 references indexed in Scilit:
- The molecular orbital theory of chemical valency VIII. A method of calculating ionization potentialsProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1951
- The molecular orbital theory of chemical valency VII. Molecular structure in terms of equivalent orbitalsProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1951
- The Electronic Structure of DiamondThe Journal of Chemical Physics, 1935