Issue 20, 2015

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

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
30 Mar 2015
Accepted
22 Apr 2015
First published
22 Apr 2015

Phys. Chem. Chem. Phys., 2015,17, 13672-13679

Author version available

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

T. B. Tai and M. T. Nguyen, Phys. Chem. Chem. Phys., 2015, 17, 13672 DOI: 10.1039/C5CP01851J

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