Scholarlink

<p>With the extensive application of Cu clusters, the geometric structures of Cu clusters have attracted much attention. By using the CALYPSO approach followed by first-principles calculations at 0 K, we confirm that the ground states (GS) of Cu<sub>n</sub> (<i>n=</i>7-22) are composed of pentagonal bipyramid Cu<sub>7</sub>, but Cu<sub>13</sub> (GS) is not a regular icosahedron (<i>I</i><sub><i>h</i></sub>). Further study demonstrates that the GS usually have higher sd hybridization index (H<sub>sd</sub>), shorter average bond length and stronger bonding than that of the <i>I</i><sub><i>h</i></sub> growth modes. Considering that experiments are carried out at finite temperature, it is exceedingly necessary to systematically study their thermal stability. By tracing the characteristic bond, ab initio molecular dynamics (MD) simulations show that the relative thermal stability of the GS is usually higher than that of the <i>I</i><sub><i>h</i></sub> growth modes, except for relatively regular icosahedral structures of Cu<sub>13</sub>, Cu<sub>18</sub> and Cu<sub>19</sub>. Besides, the calculation results also show that different temperatures correspond to different stable structures. Our study shows that the thermal stability concept in theoretical calculations is also a key factor to explain the experimental observations on cluster science.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Thermal Stability of Cun (n=7-22) Clusters Studied by Ab Initio Molecular Dynamics Simulations

  • 期刊论文

  • 发表日期：

    2026年6月17日

查看全文
  • Xiaodong Yang,
  • Wenhao Xu,
  • Zhaoxiang Chen,
  • ZhengWei Zuo,
  • Haisheng Li

摘要

With the extensive application of Cu clusters, the geometric structures of Cu clusters have attracted much attention. By using the CALYPSO approach followed by first-principles calculations at 0 K, we confirm that the ground states (GS) of Cun (n=7-22) are composed of pentagonal bipyramid Cu7, but Cu13 (GS) is not a regular icosahedron (Ih). Further study demonstrates that the GS usually have higher sd hybridization index (Hsd), shorter average bond length and stronger bonding than that of the Ih growth modes. Considering that experiments are carried out at finite temperature, it is exceedingly necessary to systematically study their thermal stability. By tracing the characteristic bond, ab initio molecular dynamics (MD) simulations show that the relative thermal stability of the GS is usually higher than that of the Ih growth modes, except for relatively regular icosahedral structures of Cu13, Cu18 and Cu19. Besides, the calculation results also show that different temperatures correspond to different stable structures. Our study shows that the thermal stability concept in theoretical calculations is also a key factor to explain the experimental observations on cluster science.