TY  - SER
AU  - Bakulin,Alexander V.
AU  - Ponomarev,A.N.
AU  - Kulkova,Svetlana E.
TI  - Ab-initio study of cation-rich InP(001) and GaP(001) surface reconstructions and iodine adsorption
KW  - фосфид индия
KW  - фосфид галлия
KW  - адсорбция
KW  - теория функционала плотности
KW  - статьи в журналах
N1  - Библиогр.: 19 назв
N2  - Atomic and electronic structures for a number of InP and GaP (001) surface geometries were studied within the density functional theory (DFT) in order to reexamine the energy stability of surface reconstructions in the cation-rich limit. It is shown that in both cases the mixed dimer (2×4) reconstruction is the energetically favored in the cation rich limit. The ζ(4×2) reconstruction has the lowest surface energy among considered (4×2) surface structures. Comparative theoretical study of iodine adsorption on the semiconductor surface with ζ(4×2) and mixed dimer (2×4) structures was performed. It was shown that iodine prefers to be bonded with dimerized cation atoms irrespective on the surface reconstruction
UR  - http://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000553162
ER  -