钠包覆C_60的润湿-非润湿转变
Wetting to Non-wetting Transition in Sodium-Coated C_60
摘要:
基于从头算和密度泛函理论计算,提出了一个富勒烯分子与多个钠原子相互作用的经验势。该模型预测的均匀覆盖C_60低于8 Na原子,并逐步液滴形成超过此大小。电离、温度和外部电场的影响表明,各种各样的、显然相互矛盾的实验结果确实可以达成一致。
英文摘要:
Based on ab initi and density-functional theory calculations, an empirical potential is proposed to model the interaction between a fullerene molecule and many sodium atoms. This model predicts homogeneous coverage of C_60 below 8 Na atoms, and a progressive droplet formation above this size. The effects of ionization, temperature, and external electric field indicate that the various, and apparently contradictory, experimental results can indeed be put into agreement.
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