Geometrical structure and stability of buckminsterfullerene complexes containing mono- and poly-atomic molecules

IF 1.7 4区 化学 Q3 Chemistry
Rajat K Chaudhuri, Sudip Chattopadhyay
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引用次数: 0

Abstract

Structure vis-à-vis the stability of mono- and poly-atomic buckminsterfullerene (C\(_{60}\)) complexes are capable of providing intrigue information about these systems. To obtain an insight of these complexes, geometrical parameters of fullerene encapsulated noble gas elements (He, Ne and Ar) and poly-atomic molecules (H\(_2\), H\(_2\)O, NH\(_3\) and CH\(_4\)) are computed at the restricted Hartree-Fock (RHF) as well as density functional (DFT) at the Becke, 3-parameter, Lee-Yang-Parr (B3LYP) level of theories. Ellipticity values estimated from mean maximal and mean minimal diameters of these endohedrals are found to be \(\sim\)0.2 which indicate that these complexes are of spheroidal shape. It is further observed that the fullerene ring is resilient to deformation and the structural parameters of these systems depend more on the method than the embedded system. Binding energies of these complexes are computed at the RHF, DFT, second order Möller-Plesset perturbation (MP2), spin-component scaled (SCS) MP2 and coupled-cluster with single and double excitation (CCSD) level of theories to assess electron correlation effects on the stability of these endohedrals. Resulted energies from the RHF procedure are found to be positive (energetically unstable), whereas those yielded by MP2 and SCS-MP2 procedures predict these endohedrals to be stable. CCSD calculations also exhibit similar trend except for H\(_2\)O complex. Binding energies obtained using RHF, MP2, SCS-MP2 and CCSD procedures with correlation consistent polarized basis indicate a strong correlation between the basis set and the stability of these endohedral complexes.

Abstract Image

含单原子和多原子分子的巴克敏斯特富勒烯配合物的几何结构和稳定性
结构vis-à-vis单原子和多原子巴克敏斯特富勒烯(C \(_{60}\))配合物的稳定性能够提供有关这些体系的有趣信息。为了深入了解这些配合物,富勒烯封装的稀有气体元素(He, Ne和Ar)和多原子分子(H \(_2\), H \(_2\) O, NH \(_3\)和CH \(_4\))的几何参数在受限Hartree-Fock (RHF)理论和密度泛函(DFT)在Becke, 3参数,Lee-Yang-Parr (B3LYP)理论水平上计算。由这些内腔体的平均最大直径和平均最小直径估算出的椭圆度值为\(\sim\) 0.2,表明这些配合物为球体形状。进一步观察到富勒烯环对变形具有弹性,并且这些系统的结构参数更多地取决于方法而不是嵌入式系统。在RHF、DFT、二阶Möller-Plesset微扰(MP2)、自旋分量标度(SCS) MP2和单激发和双激发耦合簇(CCSD)理论水平上计算了这些配合物的结合能,以评估电子相关对这些内嵌体稳定性的影响。RHF过程产生的能量是正的(能量不稳定),而MP2和SCS-MP2过程产生的能量预测这些内质腔是稳定的。除了H \(_2\) O络合物外,CCSD计算也表现出类似的趋势。利用RHF、MP2、SCS-MP2和CCSD方法获得的结合能具有相关一致的极化基,表明基集与这些内嵌配合物的稳定性有很强的相关性。
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来源期刊
Journal of Chemical Sciences
Journal of Chemical Sciences Chemistry-General Chemistry
CiteScore
2.90
自引率
5.90%
发文量
107
审稿时长
12 months
期刊介绍: Journal of Chemical Sciences is a monthly journal published by the Indian Academy of Sciences. It formed part of the original Proceedings of the Indian Academy of Sciences – Part A, started by the Nobel Laureate Prof C V Raman in 1934, that was split in 1978 into three separate journals. It was renamed as Journal of Chemical Sciences in 2004. The journal publishes original research articles and rapid communications, covering all areas of chemical sciences. A significant feature of the journal is its special issues, brought out from time to time, devoted to conference symposia/proceedings in frontier areas of the subject, held not only in India but also in other countries.
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