引用本文格式: Zhang Chen-Jun,Wang Yang-Li,Xian Jia-Yu,Yang Hang. Theoretical study on Structures and Stabilities of (n=1-10)clusters [J]. J. At. Mol. Phys., 2023, 40(1): 012003 (in Chinese) [张陈俊,王养丽,现嘉裕,杨航. InCn(n =1-10)团簇的结构和稳定性的理论研究 [J]. 原子与分子物理学报, 2023, 40(1): 012003] |
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InCn(n =1-10)团簇的结构和稳定性的理论研究 |
Theoretical study on Structures and Stabilities of (n=1-10)clusters |
摘要点击 445 全文点击 97 投稿时间:2021-09-18 修订日期:2021-10-11 |
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DOI编号
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中文关键词
密度泛函理论 基态 稳定性 碎片能 |
英文关键词
density functional theory ground state stability fragmentation energies |
基金项目
国家自然科学青年科学基金(11804264)、陕西省自然科学基金(2021JQ-859)和西安航空学院2020年(省级)大学生创新创业训练计划项目(S202011736069 |
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中文摘要
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采用密度泛函理论的B3LYP方法, 在LANL2DZ水平上对团簇 (n=1-10)的结构、稳定性和电子性质进行了优化和计算. 最终得到了 团簇体系的最稳定结构, 同时计算出了各基态结构相应的电子态、包含零点能在内的总能量、偶极距、自旋污染期望值、转动常数和振动频率等. 通过分析得出:铟原子位于碳链一端的直线型结构是相应团簇的最稳定构型; 团簇除外, 直线型系列团簇的基态都是二重态. 通过计算和分析增量结合能以及能量二阶差分可以看出, 随着团簇尺寸n的增加, 团簇的稳定性呈现出明显的奇弱偶强振荡规律.通过碎片能的计算, 找到了失去杂质原子的离解通道就是该系列团簇的形成通道. |
英文摘要
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In this article, we present a systemic investigation on the indium-doped carbon clusters (n = 1–10). A theoretical study of the
small indium-doped carbon clusters has been studied with density functional theory (DFT) method at the B3LYP/ LANL2DZ level. To reveal the unusual properties of the indium-doped carbon clusters, the aim of the study reported here is to provide a detailed investigation of equilibrium geometries, charge-transfer properties, binding energies, relative stabilities and fragmentation energies. Our calculations show that the linear or quasi-linear isomers with the In atom located at one end of the carbon chain are the most stable geometry in all cases. The electronic ground state is found to be a doublet state for the clusters, with the only exception of the smallest . It is generally observed that the spin contamination is not serious for all electronic ground states because the〈s2〉values are uniform and in general deviate slightly from the pure spin values, and the B3LYP wave functions are nearly spin-pure. The incremental binding energy diagram shows a strong even–odd alternation in the cluster stability for these linear , with their n-even members being much more stable than the adjacent odd-numbered ones. These parity effects also appear in the second difference in energy curves. Based on fragmentation energies accompanying various dissociation reactions, we found that losing a In atom is the dominant channel for linear clusters. |
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