| 1. |
- Sakamoto, K., et al.
(författare)
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Interaction of metastable molecular oxygen with the dangling bonds of a Si(111)-(7×7) surface
- 2001
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Ingår i: Journal of Electron Spectroscopy and Related Phenomena. - 0368-2048 .- 1873-2526. ; 114-116, s. 489-494
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Tidskriftsartikel (refereegranskat)abstract
- We have investigated the interaction between metastable molecular oxygen and the adatom dangling bonds modified by the adsorption of atomic oxygen into the back-bonds of a Si(111)-(7×7) surface. Ultraviolet photoelectron spectroscopy shows that the metastable states increase in intensity faster but with a decrease in its saturated intensity as the coverage of atomic oxygen increases. This result suggests that the number of modified dangling bonds is not the only important factor for the adsorption process of metastable oxygen. Taking into account the observation of modified dangling bonds with different density of states in scanning tunneling microscopy, we conclude that the adsorption of the metastable oxygen species correlates closely with the density of states of the dangling bond.
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| 2. |
- Jansik, B., et al.
(författare)
-
Relativistic effects on linear and non-linear polarizabilities of the furan homologues
- 2003
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Ingår i: Journal of Molecular Structure. - : Elsevier BV. - 0166-1280. ; 633:03-feb, s. 237-246
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Tidskriftsartikel (refereegranskat)abstract
- First principles calculations including relativistic effects are carried out for dipole moments, polarizabilities, first- and second-order hyperpolarizabilities for the series of furan homologues XC4H4, X = O, S, Se, Te, at three different levels of theory; time-dependent Dirac-Hartree-Fock (DHF), time-dependent Hartree-Fock with a Douglas-Kroll transformed one-component Hamiltonian, and time-dependent Hartree-Fock using effective-core potentials. By comparison with the corresponding non-relativistic results, the influence of relativistic effects on the properties as well as the accuracy of previously reported calculations on these molecules using effective-core potentials for selenium and tellurium can be addressed. The obtained results indicate that relativistic effects can be described with comparable accuracy at all three employed levels, and that non-scalar effects, which are explicitly treated only at the time-dependent DHF level, are of minor importance. Frequency dispersion and relativity are found to be additive at the single-determinant level. We find that relativistic effects cannot make up for the earlier identified mismatch between theory and experiment for the non-linear polarizabilities of the heavier homologues. A Bishop-Kirtman analysis of vibrational effects indicates that the same can be said about these.
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| 3. |
- Jansik, B., et al.
(författare)
-
Relativistic effects on linear and non-linear polarizabilities of the furan homologues
- 2003
-
Ingår i: Journal of Molecular Structure. - 0166-1280. ; 633:2-3, s. 237-246
-
Tidskriftsartikel (refereegranskat)abstract
- First principles calculations including relativistic effects are carried out for dipole moments, polarizabilities, first- and second-order hyperpolarizabilities for the series of furan homologues XC4H 4, X = O, S, Se, Te, at three different levels of theory, time-dependent Dirac-Hartree-Fock (DHF), time-dependent Hartree-Fock with a Douglas-Kroll transformed one-component Hamiltonian, and time-dependent Hartree-Fock using effective-core potentials. By comparison with the corresponding non-relativistic results, the influence of relativistic effects on the properties as well as the accuracy of previously reported calculations on these molecules using effective-core potentials for selenium and tellurium can be addressed. The obtained results indicate that relativistic effects can be described with comparable accuracy at all three employed levels, and that non-scalar effects, which are explicitly treated only at the time-dependent DHF level, are of minor importance. Frequency dispersion and relativity are found to be additive at the single-determinant level. We find that relativistic effects cannot make up for the earlier identified mismatch between theory and experiment for the non-linear polarizabilities of the heavier homologues. A Bishop-Kirtman analysis of vibrational effects indicates that the same can be said about these. © 2003 Elsevier B.V. All rights reserved.
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