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991.
Gui-Chang Wang Ling Jiang Yoshitada Morikawa Junji Nakamura Zun-Sheng Cai Yin-Ming Pan Xue-Zhuang Zhao 《Surface science》2004,570(3):205-217
The adsorption behavior and thermal activation of carbon dioxide on the Cu(1 1 1), Cu(1 0 0), and Cu(1 1 0) surfaces have been investigated by means of density functional theory calculations and cluster models and periodic slabs. According to the cluster models, the optimized results indicate that the basis set of C and O atoms has a distinct effect on the adsorption energy, but an indistinct one on the equilibrium geometry. For the CO2/Cu(hkl) adsorption systems studied here, the final structure of adsorbed CO2 is near linear and the preferred modes for the adsorption of CO2 onto the Cu(1 1 1), Cu(1 0 0), and Cu(1 1 0) surfaces are the side-on adsorption at the cross bridge site with an adsorption energy of 13.06 kJ/mol, the side-on adsorption at the short bridge site (13.54 kJ/mol), and the end-on adsorption on the on-top site with C–O bonds located along the short bridge site (26.01 kJ/mol), respectively. However, the calculated adsorption energies from periodic slabs are lower as compared to the experimental data as well as the cluster model data, indicating that the periodic slab approach of generalized gradient approximation in the density function theory may be not suitable to obtain quantitative information on the interaction of CO2 with Cu(hkl) surfaces. 相似文献
992.
993.
WU Jiada WU Changzheng ZHONG Xiaoxia SONG Zhoumo LI Fuming 《Chinese Journal of Lasers》1997,6(2):161-168
l.IntroductionowingtotheirpromisingproPertiesandPOtentialapplications,transitionmetalni-trideshavedrawngreatattentionandthepreparationandinvestigationofthesecom-poundshavebeenasubjectbothofscientificandoftechnologicalinterest.Transitionmetalnitridescombineadvantagesofexce1lenthardness,highmeltingPOint,goodchemi-calstabilityandhigheIectricalconductivity[11,henceoverlaySofthesecompoundshavefoundwideappIicationsinvariousfie1ds.Molybdenumnitrides,inparticular,havealsoemergedasverypromisingcandi… 相似文献
994.
Contingent epiderivatives and set-valued optimization 总被引:24,自引:0,他引:24
In this paper we introduce the concept of the contingent epiderivative for a set-valued map which modifies a notion introduced by Aubin [2] as upper contingent derivative. It is shown that this kind of a derivative has important properties and is one possible generalization of directional derivatives in the single-valued convex case. For optimization problems with a set-valued objective function optimality conditions based on the concept of the contingent epiderivative are proved which are necessary and sufficient under suitable assumptions. 相似文献
995.
996.
997.
THE STEP-TRANSITION OPERATORS FOR MULTI-STEP METHODS OF ODE'S 总被引:1,自引:0,他引:1
Feng K. 《计算数学(英文版)》1998,(3)
1.'IntroductionThedisad~ageofsymplecticmethodsinusingtheinformationfrompasttimestepsleadstotheirneedingmorefunctionevaluationthannonsymplecticmethods.Thisdisadvantagecanbeovercomeifonecouldconstructsymplecticmulti-stepmethods.But'theaestProblemshouldbesolvedistogiveoutthedefinitionofsymplecticmultistepmethod.Ulltilnow,apopularideaisthatanm-stepmethodonMmaybewrittenasaone-stepmethodonMa.Inpaper12,71,theauthorshaveinvestigatedthecircumstanceunderWhichadifferenceschemecanpreservetheproductsympl… 相似文献
998.
999.
The phenomenological amplitude for the reaction πN→ππN fixed by fittings to the experimental data in the energy region 0.300 ≤P
Lab≤ 500 MeV/c is used for modelling the Chew–Low extrapolation and Olsson–Turner threshold approach. It is shown that the uncritical
application of the former results in enermous theoretical errors, the extracted values being in fact random numbers. The results
of the Olsson–Turner method are characterized by significant systematic errors coming from unknown details of the isobar physics.
Received: 10 December 1997 相似文献
1000.
A. Hansen M.H. Jensen K. Sneppen G. Zocchi 《The European Physical Journal B - Condensed Matter and Complex Systems》1998,6(1):157-161
We present a statistical mechanics treatment of the stability of globular proteins which takes explicitly into account the
coupling between the protein and water degrees of freedom. This allows us to describe both the cold and the warm unfolding,
thus qualitatively reproducing the known thermodynamics of proteins.
Received: 19 March 1998 / Revised and Accepted: 25 May 1998 相似文献