• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文会议>International Conference of Computational Methods in Sciences and Engineering 2007(ICCMSE 2007); 20070925-30; Corfu(GR) >Temperature Dependence of the Polarizability of Sodium Clusters: An all-electron Density Functional Study
【24h】

Temperature Dependence of the Polarizability of Sodium Clusters: An all-electron Density Functional Study

机译：钠团簇极化率的温度依赖性：全电子密度泛函研究

获取原文
获取原文并翻译 | 示例
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

In this contribution we report first-principle all-electron density functional theory (DFT) calculations on small sodium clusters with less than 10 atoms employing the linear combination of Gaussian type orbital DFT program deMon2k. Born-Oppenheimer molecular dynamics (BOMD) simulations over more than 200 ps (> 100,000 time steps) with gradient corrected functionals in combination with DFT optimized all-electron double-zeta valence polarization are presented. In order to study the temperature dependency of the cluster polarizabilities BOMD trajectories from 50 to 900 K are recorded for each cluster. The polarizability tensor is then calculated along these trajectories employing all-electron triple-zeta valence polarization basis sets augmented with field induced polarization functions. The analysis of the BOMD results shows that the temperature dependency of the sodium cluster polarizability varies strongly with cluster size. Moreover, characteristic changes in the polarizability per atom as a function of temperature are observed. The mismatch between theoretical and experimental polarizabilities will be discussed in the light of these new results.
机译：在这项贡献中，我们报告了使用高斯型轨道DFT程序deMon2k的线性组合对少于10个原子的小的钠簇进行第一性原理全电子密度泛函理论（DFT）计算。提出了超过200 ps（> 100,000个时间步长）的Born-Oppenheimer分子动力学（BOMD）模拟，具有梯度校正功能，结合DFT优化的全电子双Zeta价极化。为了研究团簇极化率的温度依赖性，每个团簇记录了50到900 K的BOMD轨迹。然后使用全场电子三态价极化基集并以场感应极化函数增强，沿着这些轨迹计算极化率张量。 BOMD结果的分析表明，钠团簇极化率的温度依赖性随团簇大小而变化很大。此外，观察到每个原子的极化率随温度变化的特征变化。将根据这些新结果讨论理论极化率和实验极化率之间的不匹配。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号