INTERACTION OF N-2 MOLECULE WITH LIQUID GA SURFACE-QUANTUM MECHANICALCALCULATIONS (DFT)

Citation
S. Krukowski et al., INTERACTION OF N-2 MOLECULE WITH LIQUID GA SURFACE-QUANTUM MECHANICALCALCULATIONS (DFT), Journal of crystal growth, 190, 1998, pp. 159-162
Citations number
6
Categorie Soggetti
Crystallography
Journal title
ISSN journal
00220248
Volume
190
Year of publication
1998
Pages
159 - 162
Database
ISI
SICI code
0022-0248(1998)190:<159:IONMWL>2.0.ZU;2-V
Abstract
N-2 adsorption on liquid Ga surface has been analyzed using quantum me chanical calculations in density functional theory (DFT) formulation. It has been shown that N-2 molecule undergoes the dissociation during the adsorption. The energy barrier is not higher than 5.1 eV which is considerably smaller than N-2 dissociation energy equal to 9.76 eV. Th ese results indicate the single N atom configuration of nitrogen solut ion in liquid Ga. (C) 1998 Elsevier Science B.V. All rights reserved.