Investigation of neutral B13 clusters: A density functional theory study

Authors

Alexandra B. Santos-Putungan ⋅ PH Materials Science and Engineering Program, University of the Philippines Diliman and Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Nataša Stojić ⋅ IT Abdus Salam International Centre for Theoretical Physics
Nadia Binggeli ⋅ IT Abdus Salam International Centre for Theoretical Physics
Francis N. C. Paraan ⋅ PH National Institute of Physics, University of the Philippines Diliman

Abstract

We investigate the electronic structure of neutral boron₁₃ (B₁₃) clusters using spin-polarized density functional theory (DFT). The stable B₁₃ cluster is observed to have a two-dimensional planar structure. Energy levels diagram shows that it has a highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO-LUMO) gap of 0.36 eV. Analysis of the electronic charge density of the B₁₃ cluster reveals that most of the electrons are shared between B atoms and are located at the edges, where the HOMO and LUMO are also localized. Our results indicate that the most reactive part of the cluster is along its edges.

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Issue

2016: Proceedings of the 34th Samahang Pisika ng Pilipinas Physics Conference

Article ID

SPP-2016-PA-18

Section

Poster Session PA

Published

2016-08-18

How to Cite

[1]

AB Santos-Putungan, N Stojić, N Binggeli, and FNC Paraan, Investigation of neutral B13 clusters: A density functional theory study, Proceedings of the Samahang Pisika ng Pilipinas 34, SPP-2016-PA-18 (2016). URL: https://proceedings.spp-online.org/article/view/SPP-2016-PA-18.