最大的富勒伦
Michael Gatchell1, Henning Zettergren1, Klavs Hansen2,3
1Department of Physics, Stockholm University, Stockholm 106 91, Sweden.
Physical chemistry chemical physics : PCCP
|June 20, 2023
概括
最大的稳定单外富勒伦有1万个原子. 在这个尺寸以上,烯洋变得更加稳定,接近石墨.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
- 纳米技术纳米技术
背景情况:
- 富勒烯代表气相碳纳米粒子的最低能量结构.
- 散装碳的最低能量的异构体是石墨,这表明依赖于大小的结构过渡.
研究的目的:
- 为了确定单富勒伦的最大稳定大小.
- 研究更大的碳结构的能量稳定性,包括富勒烯洋和石墨.
主要方法:
- 利用AIREBO的有效潜力进行计算模拟.
- 计算了不同碳基的每原子能量,作为尺寸的函数.
主要成果:
- 确定了大约N = 1 × 10^4个原子的最大稳定的单外富勒烯.
- 证明富勒洋比单富勒更稳定,大于这个大小.
- 观察到富勒洋每原子的能量接近石墨的能量.
结论:
- 对于稳定的自由立的富勒伦存在一个尺寸限制,过渡到富勒伦洋.
- 富勒烯洋表现出与石墨相似的基态能量,表明它们在某些温度范围内具有作为稳定的大型碳结构的潜力.
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