Using ab initio (Hartree-Fock and local density approximation) and semiempirical (Austin Model 1) calculations we have studied the energetics and electronic structures of N+B and N+P complexes. We have found that these complexes are electrically inactive. The energy gains are 1.6 eV for the N+B coupling and 2.4 eV for the N+P pairing. The N-P and N-B interatomic equilibrium distances are about 3.5 A for the both complexes.
|Number of pages||6|
|Journal||Physics of Low-Dimensional Structures|
|Publication status||Published - Dec 1 2000|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Physics and Astronomy (miscellaneous)