Density functional study on geometry and electronic structure of Eu@C_(60)

Suzuki Shugo

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Density functional study on geometry and electronic structure of Eu@C_(60)

机译：Eu @ C_（60）的几何和电子结构的密度泛函研究

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We investigate the geometry and the electronic structure of Eu@C_(60) by the scalar relativistic ull-potential linear-combination of -atomic-robitals method based on the density functional theory within the local-spin-density approximation.It is found that the reaction Eu+C_(60)->Eu@C_(60) is exothermic with the reaction energy of about -3eV.Eu is placed at about 1.2A away from the center of the c_(60) cage.Two 6s electrons in Eu are transferredto the lowest-unoccupied-molecular orbitals of C_(60) while seven 4f electrons remain in Eu.The Eu atom in Cu@C_(60) thus exists as Eu~(2+)

机译：我们基于密度泛函理论，在局部自旋密度近似的基础上，通过原子-强健方法的标量相对论空电位线性组合研究了Eu @ C_（60）的几何结构和电子结构。 Eu + C_（60）-> Eu @ C_（60）反应放热，反应能量约为-3eV.Eu置于距c_（60）笼中心约1.2A的位置。 Eu被转移到C_（60）的最低未占据分子轨道，而Eu中保留了七个4f电子。因此，Cu @ C_（60）中的Eu原子以Eu〜（2+）的形式存在

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《Chemical Physics Letters》 |2000年第6期|共8页
作者
Suzuki Shugo;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Density functional study on geometry and electronic structure of Eu@C_(60) [J] . Suzuki Shugo Chemical Physics Letters . 2000,第5a6期

机译：Eu @ C_（60）的几何和电子结构的密度泛函研究
2. Density functional study on geometry and electronic structure of Eu@C-60 [J] . Suzuki S., Amamiya S., Okada S., Chemical Physics Letters . 2000,第5a6期

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4. Vibrational Structure in the Electronic Spectra of C{sub}60 and Fullerene Derivatives as Studied by Time-Dependent Density Functional Theory [C] . V. I. Korepanov, A. A. Popov, V. M. Senyavin, Meeting of the Electrochemical Society . 2007

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Density functional study on geometry and electronic structure of Eu@C_(60)

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