报告题目：Theoretical Insights into the Structures and Energetics of Carbon Chains and Carbon Rings 碳链与碳环结构及能量特征的理论研究

报告人：Lau Kai-Chung (刘佳聪), Department of Chemistry, City University of Hong Kong, Hong Kong

报告人简介：

刘佳聪，香港城市大学化学系副教授（终身教职），现任化学系副系主任。2004年获加州大学戴维斯分校博士学位，随后在芝加哥大学从事博士后研究，并于2006年加入香港城市大学，担任助理教授。主要研究方向采用高精度从头算方法，研究小分子体系的光谱与热力学性质、以及分子结构预测，利用密度泛函理论（DFT）研究化学反应活性及反应机理。迄今已发表研究论文180篇，其中多篇发表于 JACS、Angew Chem. Int Ed、Adv. Sci. 和 Chem. Sci.等国际知名学术期刊。
摘要：
Carbon is a major source of free electrons in diffuse interstellar clouds and contributes to gas heating. Advances in astronomical observations and laboratory and theoretical studies have provided a deeper understanding of the role of carbon in the interstellar medium and the formation and evolution of carbonaceous materials in the cosmos.
In this talk, we will explore the structures, stability, and energetics of linear carbon chains (HCnH, H2Cn, and HCn, where n = 120) and cyclic carbon rings (Cn, where n = 140) based on the coupled-cluster theory and density functional theory. We shall discuss:
(i) trends in the structures and energetics (such as HOMO-LUMO gap, ionization energy) from short to longer chains and from small to larger rings.
(ii) distinct patterns observed for the even and odd n series.
(iii) correlation between the capping effect, even-odd parity effects, and the structural and energetic properties.
(iv) insights into the structural and electronic properties of carbon chains approaching infinite length and carbon rings approaching infinite size.

报告时间：2026年 11月16日 14:00（北京时间）
报告地点：生命科学楼107会议室  
主办单位:原子与分子物理研究所