Stoneham, AM; (1966) The electronic structure of the tetrachedral N2 centre and of the neutral vacancy in diamond. Proceedings of the Physical Society , 88 (1) 135 -147. 10.1088/0370-1328/88/1/317.

Preview

PDF 0370-1328_88_1_317.pdf Available under License : See the attached licence file. Download (810kB)

Abstract

The N2 centre, a tetrachedral array of four F centres, and the neutral vacancy in diamond present similar theoretical problems. Their electronic structure has been calculated by a molecular orbital approach using one-electron wave functions centred on the geometric centre of the defect. The results are compared with those based on functions which are linear combinations of atomic orbitals (LCAO). We conclude that in LiF and KC1 the ground state of the N2 centre is 5A2 and the centre is not responsible for the N2 band, although it should give rise to spin resonance. For the diamond vacancy the ground state is 3T1 or possibly 1E. Previous calculations using LCAO wave functions give a 1E ground state for diamond. Possible ways of observing these centres are discussed.

Download activity - last month

Export as CSVXMLJSON

Download activity - last 12 months

Export as JSONXMLCSV

Downloads by country - last 12 months

Export as JSONXMLCSV

Archive Staff Only

View Item