Evolution of the structures and stabilities of boron-doped lithium cluster cations: ab initio and DFT studies

Literature Information

Publication Date 2009-04-29
DOI 10.1039/B901333D
Impact Factor 3.676
Authors

Ying Li, Yong-Jun Liu, Di Wu, Zhi-Ru Li


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Abstract

The lowest-energy structures and stabilities of the BLin+ (n = 1–7) cluster cations are reported using the B3LYP, MP2, and CCSD(T) methods with the 6-311+G(d) basis set. The first three-dimensional ground state in BLin+ occurs for BLi5+ and the impurity, B atom, is seen to be trapped in an Li cage from BLi5+ onwards. Significant changes occur for BLin+ (n = 2–4) when compared with their corresponding neutral clusters. However, there is very little change between the geometries of neutral and charged clusters for BLi6+ and BLi7+. The evolution of the binding energies, vertical and adiabatic electron affinities, and dissociation enthalpies with the size of BLin+, show an especial stability for BLi6+ among BLin+ cluster cations. The unique stability of the 8-valence electron BLi6+ can be understood from the cluster electronic shell model (CSM).

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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