@article {541,
	title = {Selective capture of CO$_{2}$ over N$_{2}$ and CH$_{4}$: B clusters and their size effects},
	journal = {Mater. Today Commun.},
	volume = {22},
	year = {2020},
	pages = {100712},
	abstract = {Using density-functional theory (DFT), we investigate the selectivity of adsorption of CO$_{2}$ over N$_{2}$ and CH$_{4}$ on planar-type B clusters, based on our previous finding of strong chemisorption of CO$_{2}$ on the B$_{1}$$_{0}$$_{-}$$_{1}$$_{3}$ planar and quasiplanar clusters. We consider the prototype B$_{8}$ and B$_{1}$$_{2}$ planar-type clusters and perform a comparative study of the adsorption of the three molecules on these clusters. We find that, at room temperature, CO$_{2}$ can be separated from N$_{2}$ by selective binding to the B$_{1}$$_{2}$ cluster and not to the B$_{8}$ cluster. Selective adsorption of CO$_{2}$ over CH$_{4}$ at room temperature is possible for both clusters. Based on our DFT-adsorption data (including also a semi-infinite Boron sheet) and the available literature-adsorption value for N$_{2}$ on the planar-type B$_{3}$$_{6}$ cluster, we discuss the selectivity trend of CO$_{2}$ adsorption over N$_{2}$ and CH$_{4}$ with planar-cluster size, showing that it extends over sizes including B$_{1}$$_{0}$$_{-}$$_{1}$$_{3}$ clusters and significantly larger.},
	doi = {10.1016/j.mtcomm.2019.100712},
	url = {https://www.sciencedirect.com/science/article/abs/pii/S2352492819305719},
	author = {Alexandra B. Santos-Putungan and Nata{\v s}a Stoji{\'c} and Nadia Binggeli and Francis N. C. Paraan}
}
@article {498,
	title = {Strong chemisorption of CO$_{2}$ on B$_{1}$$_{0}${\textendash}B$_{1}$$_{3}$ planar-type clusters},
	journal = {J. Phys. Condens. Matter},
	volume = {31},
	year = {2019},
	pages = {145504},
	abstract = {<p>An ab initio density functional study was performed investigating the adsorption of CO$_{2}$ on neutral boron Bₙ (n  =  10{\textendash}13) clusters that are characterized by planar and quasiplanar ground-state atomic structures. For all four clusters, we found large chemisorption binding energies, reaching 1.6 eV between CO$_{2}$ and B$_{1}$$_{2}$, with the adsorbed molecule oriented in the plane of the cluster and adsorbed along the cluster edge. A configuration with chemisorbed dissociated CO$_{2}$ molecule also exists for B$_{1}$$_{1}$ and B$_{1}$$_{3}$ clusters. The strong adsorption is due to the bending of the CO$_{2}$ molecule, which provides energetically accessible fully in-plane frontier molecular orbitals matching the edge states of the clusters. At the same time, the intrinsic dipole moment of a bent CO$_{2}$ molecule facilitates the transfer of excess electronic charge from the cluster edges to the molecule.</p>},
	doi = {10.1088/1361-648x/aafebd},
	author = {Alexandra B. Santos-Putungan and Nata{\v s}a Stoji{\'c} and Nadia Binggeli and Francis N. C. Paraan}
}
@conference {430,
	title = {Strong chemisorption of CO on neutral B13 cluster edge site},
	year = {2017},
	month = {8{\textendash}11 Aug 2017},
	pages = {PS-03},
	publisher = {9th Conference of Asian Consortium on Computational Materials Science},
	address = {Kuala Lumpur, Malaysia},
	abstract = {We investigate the interaction of carbon monoxide (CO) molecule with neutral boron 13 (B13) cluster using spin-polarized density functional theory (DFT). We found that the edge sites of B13 cluster is the most reactive part, with strong CO adsorption of around -1.67 eV. Molecular orbitals analysis of the cluster shows that~the HOMO nearest to the Fermi level contributes to the adsorption of CO molecule. Our results indicate that~B13 cluster~could have potential applications in the storage and sequestration of CO molecules.},
	url = {https://umconference.um.edu.my/accms-9},
	author = {Alexandra B. Santos-Putungan and Nata{\v s}a Stoji{\'c} and Nadia Binggeli and Francis N. C. Paraan}
}
@inproceedings {309,
	title = {Investigation of neutral B13 clusters: A density functional theory study},
	booktitle = {Proceedings of the 34th Samahang Pisika ng Pilipinas Physics Congress},
	year = {2016},
	month = {18{\textendash}21 Aug 2016},
	pages = {SPP-2016-PA-18},
	address = {University of the Philippines Visayas, Iloilo City},
	abstract = {We investigate the electronic structure of neutral boron_13 (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{\textendash}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.},
	author = {Alexandra B. Santos-Putungan and Nata{\v s}a Stoji{\'c} and Nadia Binggeli and Francis N. C. Paraan}
}