Investigation of neutral B13 clusters: A density functional theory study

Authors

Alexandra B. Santos-Putungan 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 Abdus Salam International Centre for Theoretical Physics
Nadia Binggeli Abdus Salam International Centre for Theoretical Physics
Francis N. C. Paraan 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.