TY - JOUR
T1 - Effect of spin polarization for hydrogen adsorbed on Si(111)(1×1) surface
T2 - First-principles calculations
AU - Wu, B. R.
AU - Lee, S. L.
PY - 2000/7/15
Y1 - 2000/7/15
N2 - 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.
AB - 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.
KW - Adsorption energy
KW - First-principles calculation
KW - Local density approximation
KW - Potential energy surface
KW - Spin polarization
UR - http://www.scopus.com/inward/record.url?scp=0033726320&partnerID=8YFLogxK
U2 - 10.1002/1097-461X(2000)79:1<47::AID-QUA6>3.0.CO;2-#
DO - 10.1002/1097-461X(2000)79:1<47::AID-QUA6>3.0.CO;2-#
M3 - 文章
AN - SCOPUS:0033726320
SN - 0020-7608
VL - 79
SP - 47
EP - 55
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - 1
ER -