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A Fractional-Dimension Variational Approach for the Bound Polaron in Parabolic Quantum Wells

Journal of Semiconductors 2008年第5期29卷 841-844页

作者：邢雁王志平梁希侠内蒙古大学理工学院呼和浩特010021

The binding energy of a bound polaron in a finite parabolic quantum well is studied theoretically by a fractional- dimensional variational method. The numerical results for the binding energies of the bound polaron and longitudinal-optical phonon contributions in GaAs/Al0.3 Ga0.7 AS parabolic quantum well structures are obtained as functions of the well width. It is shown that the binding energies of the bound polaron are obviously reduced by the electron-phonon interaction and the phonon contribution is observable and cannot be neglected.

关键词： bound polaron binding energy parabolic quantum well

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Molecular Dynamics Simulation on the Interaction Mechanism between Polymer Inhibitors and Calcium Phosphate

Molecular Dynamics Simulation on the Interaction Mechanism b...

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2015年第十四届全国应用化学年会

作者： Jian-Ping Zeng Xiao-Rong Qian Feng-He Wang Jing-Ling Shao Yun-Shan Bai School of Chemical and Biological Engineering Yancheng Institute of Technology School of Chemistry and Materials Science University of Science and Technology of China Department of Environmental Science and Engineering Nanjing Normal University

Investigation on the microscopic interaction between polymer inhibitors and calcium phosphate contributes to the understanding of their scale inhibition mechanism. The results obtained may provide a theoretical guidance to developing new scale inhibitors. In this work, molecular dynamics simulations have been performed to simulate the interaction between hydrolyzed polymaleic anhydride(HPMA), polyaspartic acid(PASP), polyepoxysuccinic acid(PESA), polyacrylic acid(PAA) and the(001) and(110) surfaces of hydroxyapatite(HA) crystal with and without water. The results show that the simulations of polymer inhibitors and the(001) surface of HA with water is closer to the actual situation. On the same HA(001), the binding energy of 4 polymer inhibitors with water has the order of HPMA > PASP > PESA> PAA. On the different surface of HA, the binding energy does not vary much between the same polymer and the two surfaces of HA. But the deformation energies of the same polymer with and without water vary widely. The pair correlation function of Ca(HA)-O(-C=O) implies the Ca-O bonds formed between the calcium atoms of HA crystal and the oxygen atoms of the carboxyl groups in polymers, and the water molecules change the distances between polymer inhibitors and HA crystal. The system of polymer-HA is mainly contributed from the non-bond interaction. Polymer inhibitors do not interact directly with HA crystal, but indirectly through the interactions between inhibitor–HO and HO–HA. Water molecules can not be ignored when the interaction models are constructed, i.e., solvent effect must be considered.

关键词： polymer inhibitor hydroxyapatite molecular dynamics binding energy pair correlation function

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BPW91 Method Used in Analyzing Electronic Structures and Magnetic Properties of Nin(2-13)Clusters

BPW91 Method Used in Analyzing Electronic Structures and Mag...

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2014中国功能材料科技与产业高层论坛

作者： Mei-yan Yu Wan-xia Wang Shou-gang Chen Institute of Materials Science and Engineering Ocean University of China

The bond length,average binding energy,magnetic moment per atom and the ionic potential of Ni(2-13)clusters were calculatedin *** variations of magnetic moment per atom and the ionic potential agree well with experimental *** results show that BPW91/Lanl2dz method is the best method and basis set for nickel clusters research,*** ground state configurations and electronic structure properties of Ni(2-13)clusters wereinvestigated using the BPW91/LanL2DZ level of DFT *** the molecular orbital,we could ex-plain the paramagnetic and diamagnetic to the influence of the magnetic moment after different nickel cluster molecular hybridization.

关键词： Nickel clusters BPW91/Lanl2dz binding energy Magnetic moment Ionic potential

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Accurate Relative Energies and binding Energies of Large Ice-Liquid Water Clusters and Periodic Structures

Accurate Relative Energies and Binding Energies of Large Ice...

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第十三届全国量子化学会议

作者： Lei Zhang Wei Li Tao Fang Shuhua Li Institute of Theoretical and Computational Chemistry Key Laboratory of MesoscopicChemistry of MOESchool of Chemistry and Chemical EngineeringNanjing University

We computed the relative energies and binding energies of bulk ice-liquid water systems in the melting process of ice-Ih crystal with the generalized energy-based fragmentation(GEBF) approach. With the GEBF approach[1-2], ten ice-liquid 144-mers and ten periodic ice-liquid(H2O) systems are investigated at density functional theory(DFT),explicitly correlated second-order Mller-Plesset perturbation theory(MP2-F12) and coupled-cluster singles and doubles with noniterative triples corrections [CCSD(T)-F12b].[3] Our results show that the changing of noncovalent interactions significantly influences the performances of DFT and electron correlation methods for those systems in the melting process of ice. It also explains that why some DFT-based ab initio molecular dynamics simulations underestimate or overestimate the densities of ice and liquid water. The accurate CCSD(T)-F12 b results suggest that the MP2-F12 method could provide satisfactory results and is expected to be employed to study the phase transitions of water.

关键词： ice crystal melting process relative energy binding energy generalized energy-based fragmentation approach noncovalent interactions

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Nilsson mean-field plus extended pairing model for Well-Deformed Nuclei in Rare-earth Region

Nilsson mean-field plus extended pairing model for Well-Defo...

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第十三届全国核结构研讨会暨第九次全国“核结构与量子力学”专题讨论会

作者： Xin Guan~(1)) Feng Pan~(1,2)) 1(Department of Physics,Liaoning Normal University,Dalian,116029,P.R.China) 2(Department of Physics and Astronomy,Louisiana State University,Baton Rouge,LA 70803,USA)

mean-field plus extended pairing force with multi-pair interaction for the description of well-deformed nuclei is ***-energies of the model and the corresponding wave functions can easily be evaluated by using a numerical algorithm based on the exact *** application of the model,binding energies,pairing excitation energies,even-odd mass differences of Er,Yb,Hf isotopes are calculated in proton pair excitation frozen *** with the corresponding experimental data,the BCS model and the nearest-orbit pairing model,the results show that the extended pairing model is suitable to be used to describe well-deformed nuclei in rare-earth region and it is more exactly than the other two models.

关键词： Nilsson mean-field extended pairing interaction binding energy pairing excitation odd-even mass difference

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