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Multiconfigurational Study of the electronic structure.of Negatively Charged Fullerens

Journal of Chemistry and Chemical Engineering 2017年第1期11卷 30-36页

作者： Fereshteh Naderi Valera Veryazov Department of Chemistry Shahr-e-Qods Branch lslamic Azad University Tehran Iran Department of Theoretical Chemistry Chemical Center Lund Sweden

Multiconfigurational second order perturbation theory was employed in order to describe the ground and excited states of C60^-n. Different choices of the active spaces are discussed and the possibility to apply multiconfigurational theory to study C12o is investigated. The calculations were performed for all possible spin states （for selected charge） and show the preference of low spin state. The energy difference between two C60^-3 and pairs C60^-1- C60^-5 and C60^-2- C60^-4 shows that the probability to create a charge alternation in fullerides is small.

关键词： Fullerenes fullerides multiconfigurational theory electronic structure.

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electronic structure.of edge dislocation of core-doped Ti in Fe

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Progress in Natural Science:Materials International 2004年第6期 15-20页

作者： DANG Hongli 1 *,WANG Chongyu 1,2,3 and SHU Xiaolin 1(1. Central Iron and Steel Research Institute,Beijing 100081,China 2. Department of Physics,Tsinghua University,Beijing 100084,China 3. International Center for Materials Physics,Academica,Shenyang 110016,China) Central Iron and Steel Research Institute，Beijing 100081，China Central Iron and Steel Research Institute，Beijing 100081，China Department of Physics，Tsinghua University，Beijing 100084 China International Center for Materials Physics，Academica，Shenyang 110016，China

The electronic structure.of an edge dislocation doped Ti lying in the (001) plane with Burgers Vector along [100] direction in body-centered cubic iron is investigated using the first principles discrete variational method (DVM) based on the density-functional theory. The binding energy,impurity formation energy,interatomic energy,Mulliken orbital populations and charge density difference are presented in this paper. By calculating the binding energy of the clean dislocation system and the Ti-doped system,it is found that the binding energy of Ti-doped dislocation system is lower than that of the clean dislocation system,which implies that the Ti-doped dislocation system is more stable than the clean dislocation system. The calculated result of the impurity formation energy predicts the trapping effect of dislocation core for Ti,which shows that Ti atom prefers to occupy the place at the dislocation core. The calculated results of the interatomic energy and the difference charge density of dislocation doped Ti system indicate that the stronger bonding formed between the Ti impurity and its neighbor Fe atoms will affect the mechanical property of edge dislocation. Considering the influence of Ti on the electronic structure.and the energies,we can predict that the trace Ti in transition metal Fe with dislocation defect can give a significant contribution to the solid solution hardening effects and will influence the mechanical property of materials.

关键词： edge dislocation doping effect electronic structure.

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