Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5417109 | Journal of Molecular Structure: THEOCHEM | 2009 | 5 Pages |
Abstract
The chemical shielding (CS) tensors of Gallium-71 and nitrogen-15 are computed for the first time in order to investigate the influence of Mn-doping on the electronic properties of the (5, 5) Gallium nitride nanotube (GaNNT). A GaNNT consisting of 40Â Ga and 40Â N atoms and having a 1.2Â nm length was considered. One portal of the nanotube was capped by ten hydrogen atoms and other-end was kept open. Additionally, two other forms of this model of Mn-doped GaNNT were considered where a Mn-atom was substituted for a Ga atom either in the first or in the second layer. The calculations reveal that in both models of Mn-doped GaNNTs, the N atoms that are directly connected to the Mn atom have the smallest isotropic chemical shielding among other N atoms. These calculations were performed at the level of the density functional theory (DFT) using GAUSSIAN 03 package. The basis sets for Ga and N atoms were chosen to be 6-31G (d) and those for Mn atom were chosen to be LanL2DZ.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Ahmad Seif, Temer S. Ahmadi, Ali Bodaghi, Javad Hosseini,