Electronic structure and photoelectron spectra of Bn with n = 26–29: an overview of structural characteristics and growth mechanism of boron clusters

Literature Information

Publication Date 2015-04-22
DOI 10.1039/C5CP01851J
Impact Factor 3.676
Authors

Truong Ba Tai, Minh Tho Nguyen


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Abstract

Boron clusters have been of great interest over the last few decades due to their unique chemical and physical properties. In the present work, we performed a theoretical study of geometrical and electronic structures of boron clusters Bn with n = 26–29 in both neutral and anionic states using DFT and MO computational methods. The photoelectron spectra of anionic species were simulated using TDDFT methods. Our results predict that in the neutral state both the B26 and B27 clusters exhibit tubular forms, whereas the larger species B28 and B29 are quasi-planar structures. The anionic species Bn− are more favourable for 2D shapes. More importantly, based on known geometrical characteristics, we now establish a general growth mechanism of boron clusters, which gives us more insight into the formation and existence of boron based nanomaterials.

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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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