Abstract
In this paper we investigate the interaction of nitrogen and oxygen by means of local density functional theory. While nitrogen-pair-oxygen defects ( N 2 – O m ) have been studied in detail previously, the existence and role of nitrogen–oxygen defects containing only one nitrogen atom (N– O n ) is still controversial. Motivated by recent infrared absorption measurements, where several new absorption lines were observed, we present first-principles studies on the ground state configuration, binding energy and local vibrational modes of NO and NO 2 . We suggest that the NO 2 defect gives rise to the experimentally observed lines at 1002, 973 and 855 cm - 1 .
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