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Effect of spin polarization for hydrogen adsorbed on Si(111)(1×1) surface: First‐principles calculations
Author(s) -
Wu B. R.,
Lee S.L.
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/1097-461x(2000)79:1<47::aid-qua6>3.0.co;2-#
Subject(s) - hydrogen atom , atom (system on chip) , adsorption , chemistry , atomic physics , spin polarization , silicon , hydrogen , electron , polarization (electrochemistry) , density functional theory , molecular physics , computational chemistry , physics , organic chemistry , quantum mechanics , alkyl , computer science , embedded system
The role of spin polarization on adsorption of atomic and molecular hydrogen on Si(111)(1×1) surface is examined by comparing the results of the local spin density approximation (LSD) and those of the local density approximation (LDA). A large improvement of the adsorption energies (around 0.8 eV/H) was found for the H atom adsorbed on Si(111)(1×1) surface. The inclusion of spin polarization reduces the overbinding between the H atom and the silicon surface and its effect is much more pronounced when the H atom is far away from the surface. Despite of the large changes in the adsorption energies, the main character of the potential energy surface of the H atom on Si(111)(1×1) surface is retained. An opposite effect is found in the charge‐density‐transfer map of LSD results as compared to LDA results for the H atom approaching the surface through the H3 path, in which the H atom loses electrons rather than gains electrons from the surface. The fact that the H atom tends to lose electrons in the silicon bulk has already been reported by the experimental studies for the behavior of the H atom in the p ‐type silicon. For the molecular hydrogen on Si(111)(1×1) surface, the effect of the spin polarization is so small that it can be neglected. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 79: 47–55, 2000