...
首页> 外文期刊>Physical review >Density functional analysis of key energetics in metal homoepitaxy: Quantum size effects in periodic slab calculations
【24h】

Density functional analysis of key energetics in metal homoepitaxy: Quantum size effects in periodic slab calculations

机译:金属同质性中关键能量的密度泛函分析:周期性平板计算中的量子尺寸效应

获取原文
获取原文并翻译 | 示例
           

摘要

Adspecies terrace diffusion barriers, pair interaction energies, and formation energies control island nucle-ation and growth during deposition and postdeposition coarsening in metal homoepitaxial systems. Thus, accurate theoretical determination of such energies is key for predicting behavior or for interpreting experiments. Often energies are obtained from density-functional theory using slab geometries. However, we find surprisingly strong variation in these energies with slab thickness due to quantum size effects, and also slow convergence to the bulk limit. Thus, many previously reported values deviate significantly from bulk limit, a feature corrected in the current study focusing on Ag and Cu surfaces.
机译:在金属同质外延系统中,在沉积和沉积后粗化过程中,专门的阶跃扩散势垒,成对的相互作用能和形成能控制着岛形核和生长。因此,对这种能量进行准确的理论确定对于预测行为或解释实验至关重要。能量通常是使用平板几何从密度泛函理论获得的。但是,由于量子尺寸的影响,我们发现这些能量随平板厚度的变化非常惊人,并且收敛到体积极限也很慢。因此,许多先前报道的值明显偏离了体积极限,该特征在当前研究中针对Ag和Cu表面进行了校正。

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