...
首页> 外文期刊>Physica status solidi, B. Basic research >Structural properties of simulated amorphous GeO2 nanoparticles
【24h】

Structural properties of simulated amorphous GeO2 nanoparticles

机译:模拟非晶态GeO2纳米粒子的结构性质

获取原文
获取原文并翻译 | 示例
           

摘要

Structural properties of amorphous GeO2 nanoparticles have been studied by using molecular dynamics (MD) simulations. Four models with different sizes of 2, 3, 4 and 5 nm have been obtained by cooling from the melt via the MD method under nonperiodic boundary conditions. We used the interatomic potentials that have a weak Coulomb interaction and Morse-type short-range interaction. Structural properties of amorphous nanoparticles obtained at 300 K have been analyzed in detail through the partial radial distribution functions (PRDFs), mean interatomic distances, coordination number and bond-angle distributions compared with those observed for the bulk counterpart. Moreover, the radial density profile in nanoparticles was found and discussed. Calculations showed that size effects on structure of amorphous GeO2 nanoparticles are significant in that if the size is larger than 3 nm amorphous GeO2 nanoparticle has a distorted tetrahedral network structure with the mean coordination number ZGe-O 4.0 and ZO-Ge 2.0 like those observed in the bulk counterpart.
机译:通过使用分子动力学(MD)模拟研究了非晶态GeO2纳米粒子的结构特性。通过在非周期性边界条件下通过MD方法从熔体进行冷却,获得了具有2、3、4和5 nm不同尺寸的四个模型。我们使用了具有弱库仑相互作用和摩尔斯型短程相互作用的原子间电势。通过与部分体积分布函数相比,通过部分径向分布函数(PRDF),平均原子间距离,配位数和键角分布对300 K下获得的无定形纳米粒子的结构特性进行了详细分析。此外,发现并讨论了纳米颗粒中的径向密度分布。计算表明,尺寸对非晶态GeO2纳米粒子的结构影响显着,因为如果尺寸大于3 nm,则非晶态GeO2纳米粒子具有扭曲的四面体网络结构,其平均配位数为ZGe-O 4.0和ZO-Ge 2.0,如在Hb中观察到的那样。大量对应物。

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