1,320 research outputs found
First Principles Study of Adsorption of on Al Surface with Hybrid Functionals
Adsorption of molecule on Al surface has been a long standing puzzle
for the first principles calculation. We have studied the adsorption of
molecule on the Al(111) surface using hybrid functionals. In contrast to the
previous LDA/GGA, the present calculations with hybrid functionals successfully
predict that molecule can be absorbed on the Al(111) surface with a
barrier around 0.20.4 eV, which is in good agreement with
experiments. Our calculations predict that the LUMO of molecule is
higher than the Fermi level of the Al(111) surface, which is responsible for
the barrier of the adsorption.Comment: 14 pages, 5 figure
The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies
A study of the adsorption of CO on late 4d and transition metal (111)
surfaces (Ru, Rh, Pd, Ag, Os, Ir, and Pt) considering atop and hollow site
adsorption is presented. The applied functionals include the gradient corrected
PBE and BLYP functional, and the corresponding hybrid Hartree-Fock density
functionals HSE and B3LYP. We find that PBE based hybrid functionals
(specifically HSE) yield, with the exception of Pt, the correct site order on
all considered metals, but they also considerably overestimate the adsorption
energies compared to experiment. On the other hand, the semi-local BLYP
functional and the corresponding hybrid functional B3LYP yield very
satisfactory adsorption energies and the correct adsorption site for all
surfaces. We are thus faced with a Procrustean problem: the B3LYP and BLYP
functionals seem to be the overall best choice for describing adsorption on
metal surfaces, but they simultaneously fail to account well for the properties
of the metal, vastly overestimating the equilibrium volume and underestimating
the atomization energies. Setting out from these observations, general
conclusions are drawn on the relative merits and drawbacks of various
semi-local and hybrid functionals. The discussion includes a revised version of
the PBE functional specifically optimized for bulk properties and surface
energies (PBEsol), a revised version of the PBE functional specifically
optimized to predict accurate adsorption energies (rPBE), as well as the
aforementioned BLYP functional. We conclude that no semi-local functional is
capable to describe all aspects properly, and including non-local exchange also
only improves some, but worsens other properties.Comment: 12 pages, 6 figures; to be published in New Journal of Physic
Measurements of Gd 152 (p,γ) Tb 153 and Gd 152 (p,n) Tb 152 reaction cross sections for the astrophysical γ process
The total cross sections for the Gd152(p,γ)Tb153 and Gd152(p,n)152Tb reactions have been measured by the activation method at effective center-of-mass energies 3.47≤Ec.m.eff≤7.94 MeV and 4.96≤Ec.m.eff≤7.94 MeV, respectively. The targets were prepared by evaporation of 30.6% isotopically enriched Gd152 oxide on aluminum backing foils, and bombarded with proton beams provided by a cyclotron accelerator. The cross sections were deduced from the observed γ-ray activity, which was detected off-line by an HPGe detector in a low background environment. The results are presented and compared with predictions of statistical model calculations. This comparison supports a modified optical proton+Gd152 potential suggested earlier.Peer reviewedFinal Accepted Versio
Alpha-induced reactions for the astrophysical p-process: the case of 151Eu
The cross sections of 151Eu(alpha,gamma)155Tb and 151Eu(alpha,n)154Tb
reactions have been measured with the activation method. Some aspects of the
measurement are presented here to illustrate the requirements of experimental
techniques needed to obtain nuclear data for the astrophysical p-process
nucleosynthesis. Preliminary cross section results are also presented and
compared with the predictions of statistical model calculations.Comment: Accepted for publication in Journal of Physics Conference Series,
proceeding of the Nuclear Physics in Astrophysics IV. conferenc
Alpha-induced cross sections of 106Cd for the astrophysical p-process
The 106Cd(alpha,gamma)110Sn reaction cross section has been measured in the
energy range of the Gamow window for the astrophysical p-process scenario. The
cross sections for 106Cd(alpha,n)109Sn and for 106Cd(alpha,p)109In below the
(alpha,n) threshold have also been determined. The results are compared with
predictions of the statistical model code NON-SMOKER using different input
parameters. The comparison shows that a discrepancy for 106Cd(alpha,gamma)110Sn
when using the standard optical potentials can be removed with a different
alpha+106Cd potential. Some astrophysical implications are discussed.Comment: 10 pages, 9 figures, accepted for publication in Phys. Rev
Proton induced reaction cross section measurements on Se isotopes for the astrophysical p process
As a continuation of a systematic study of reactions relevant to the
astrophysical p process, the cross sections of the 74,76Se(p,gamma)75,77Br and
82Se(p,n)82Br reactions have been measured at energies from 1.3 to 3.6 MeV
using an activation technique. The results are compared to the predictions of
Hauser-Feshbach statistical model calculations using the NON-SMOKER and MOST
codes. The sensitivity of the calculations to variations in the optical proton
potential and the nuclear level density was studied. Good agreement between
theoretical and experimental reaction rates was found for the reactions
74Se(p,gamma)75Br and 82Se(p,n)82Br.Comment: 9 pages, 6 figures (in 12 eps files), accepted for publication in
Phys. Rev C, RevTeX styl
Measurements of proton induced reaction cross sections on 120Te for the astrophysical p-process
The total cross sections for the 120Te(p,gamma)121I and 120Te(p,n)120I
reactions have been measured by the activation method in the effective
center-of-mass energies between 2.47 MeV and 7.93 MeV. The targets were
prepared by evaporation of 99.4 % isotopically enriched 120Te on Aluminum and
Carbon backing foils, and bombarded with proton beams provided by the FN tandem
accelerator at the University of Notre Dame. The cross sections and factors
were deduced from the observed gamma ray activity, which was detected off-line
by two Clover HPGe detectors mounted in close geometry. The results are
presented and compared with the predictions of statistical model calculations
using the codes NON-SMOKER and TALYS.Comment: 17 pages, 5 figures, 5 tables, regular articl
Electron screening in molecular fusion reactions
Recent laboratory experiments have measured fusion cross sections at
center-of-mass energies low enough for the effects of atomic and molecular
electrons to be important. To extract the cross section for bare nuclei from
these data (as required for astrophysical applications), it is necessary to
understand these screening effects. We study electron screening effects in the
low-energy collisions of Z=1 nuclei with hydrogen molecules. Our model is based
on a dynamical evolution of the electron wavefunctions within the TDHF scheme,
while the motion of the nuclei is treated classically. We find that at the
currently accessible energies the screening effects depend strongly on the
molecular orientation. The screening is found to be larger for molecular
targets than for atomic targets, due to the reflection symmetry in the latter.
The results agree fairly well with data measured for deuteron collisions on
molecular deuterium and tritium targets.Comment: 15 Page RevTeX document, twelve postscript figures, now in a uufile
packag
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Hydrogen Production From Photolysis of Steam Adsorbed Onto Platinized SrTiO{Sub 3}
Photodissociation of high presssure (1-8 atm) water vapor adsorbed onto the partially platinized surface of single crystal SrTiO{sub 3} has been observed. The reaction is catalytic; several thousands of monolayers of hydrogen have been produced. The reaction requires light of greater than bandgap (3.1 eV) energy, and proceeds vigorously only if elevated temperatures (375- 450 K) and high pressures are used. Recombination of products and poisoning of the metal appears to diminish the reaction rate after several hours. This reaction differs from the photolysis of water in the analogous short-circuit electrochemical cell in that we use no electrolyte and we are able to use non-conducting, stoichiometric SrTiO{sub 3} because bulk electrical conductivity has little influence on localized surface reactions. We have observed evidence for the following steps during photolysis of water on platinized SrTiO{sub 3} : (1) generation of electron-hole pairs by light of greater than bandgap energy, (2) dissociative chemisorption of water vapor on the hydroxylated semiconductor surface, (3) diffusion of a surface hydrogen species to platinum islands and desorption of hydrogen from the islands, and (4) recombination of hydrogen and oxygen which limits the amount of hydrogen that can be generated in a batch reactor
Experimental cross sections of Ho 165 (α,n) Tm 168 and Er 166 (α,n) Yb 169 for optical potential studies relevant for the astrophysical γ process
Background: Optical potentials are crucial ingredients for the prediction of nuclear reaction rates needed in simulations of the astrophysical γ process. Associated uncertainties are particularly large for reactions involving α particles. This includes (γ,α) reactions which are of special importance in the γ process. Purpose: The measurement of (α,n) reactions allows for an optimization of currently used α-nucleus potentials. The reactions Ho165(α,n) and Er166(α,n) probe the optical model in a mass region where γ process calculations exhibit an underproduction of p nuclei which is not yet understood. Method: To investigate the energy-dependent cross sections of the reactions Ho165(α,n) and Er166(α,n) close to the reaction threshold, self-supporting metallic foils were irradiated with α particles using the FN tandem Van de Graaff accelerator at the University of Notre Dame. The induced activity was determined afterwards by monitoring the specific β-decay channels. Results: Hauser-Feshbach predictions with a widely used global α potential describe the data well at energies where the cross sections are almost exclusively sensitive to the α widths. Increasing discrepancies appear towards the reaction threshold at lower energy. Conclusions: The tested global α potential is suitable at energies above 14 MeV, while a modification seems necessary close to the reaction threshold. Since the γ and neutron widths show non-negligible impact on the predictions, complementary data are required to judge whether or not the discrepancies found can be solely assigned to the α width. © 2014 American Physical Society.Peer reviewedFinal Accepted Versio
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