Electronic structure and photoelectron spectra of Bn with n = 26–29: an overview of structural characteristics and growth mechanism of boron clusters
文献信息
Truong Ba Tai, Minh Tho Nguyen
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.
期刊推荐

Journal of Asian Natural Products Research

Critical Reviews in Solid State and Materials Sciences

Topics in Catalysis

Acta Metallurgica Sinica-English Letters

Chinese Journal of Chemistry

Polycyclic Aromatic Compounds

Cellulose

Journal of the Indian Institute of Science

Biocatalysis and Biotransformation

Colloid Journal
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Physical Chemistry Chemical Physics

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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