An investigation on the structures of Sc2B8 clusters by a combination of the genetic algorithm and density functional theory (GA-DFT) and its CO-adsorption

Nguyen Minh Thao; Nguyen Thi Ngoc Tram; Nguyen Thi Lan Huong; Bui Tho Thanh

doi:10.51316/jca.2021.030

Authors

Nguyen Minh Thao University of Science, Viet Nam National University Ho Chi Minh City Author
Nguyen Thi Ngoc Tram Tra Vinh University Author
Nguyen Thi Lan Huong Hochiminh City University of Natural Resources and Environment, 236B Le Van Sy Street, Ward 1, Tan Binh District, Hochiminh City, Vietnam Author
Bui Tho Thanh University of Science, Viet Nam National University Ho Chi Minh City Author

DOI:

https://doi.org/10.51316/jca.2021.030

Keywords:

Sc2B8 cluster, genetic algorithm, density functional theory, adsorption

Abstract

The structures of Sc₂B₈ were investigated by a combination of genetic algorithm (GA) with PBE functional (GA-DFT). Its CO-adsorption were studied by calculations with PBE functional. Many structures include local minimum and global minimum structures were determined. The structural parameters, relative energy, energetic properties, dissociation energy were reported. Results indicated that CO molecule can be adsorbed at many positions of these clusters. Scandium doped boron cluster can be used to produce materials that can treat CO gas by adsorption method.

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References

A.R. Oganov, V.L. Solozhenko, J. Superhard Mater. 31 (2009) 285. https://doi.org/10.3103/s1063457609050013

B. Albert, H. Hillebrecht, Angew. Chem. Int. Ed. 48 (2009) 8640. https://doi.org/10.1002/anie.200903246

S.S. Ray, S.R. Sahoo, S. Sahu, Int. J. Hydrog. Energy 44 (2019) 6019. https://doi.org/10.1016/j.ijhydene.2018.12.109

J. Du, X. Sun, G. Jiang, C. Zhang, Int. J. Hydrog. Energy 44 (2019) 6763. https://doi.org/10.1016/j.ijhydene.2019.01.195

T. Jian, W.-L. Li, I.A. Popov, G.V. Lopez, X. Chen, A.I. Boldyrev, J. Li, L.-S. Wang, J. Chem. Phys. 144 (2016) 154310. https://doi.org/10.1063/1.4946796

F. Cui-Ju, M.I. Bin-Zhou, J. Magn. Magn. Mater. 405 (2016) 117. https://doi.org/10.1016/j.jmmm.2015.12.060

I.A. Popov, T. Jian, G.V. Lopez, A.I. Boldyrev, L.-S. Wang, Nat. Commun. 6 (2015) 8654. https://doi.org/10.1038/ncomms9654

J. Jia, X. Li, Y. Li, L. Ma, H.-S. Wu, Comput. Theor. Chem. 1027 (2014) 128. https://doi.org/10.1016/j.comptc.2013.11.008

J. Jia, L. Ma, J.-F. Wang, H.-S. Wu, J. Mol. Model. 19 (2013) 3255. https://doi.org/10.1007/s00894-013-1860-6

G.-x. Ge, Q. Jing, H.-b. Cao, H.-x. Yan, J. Cluster Sci. 23 (2012) 189. https://doi.org/10.1007/s10876-011-0419-x

D. Tzeli, A. Mavridis, J. Chem. Phys. 128 (2008) 034309. https://doi.org/10.1063/1.2821104

X. Liu, G.-f. Zhao, L.-j. Guo, Q. Jing, Y.-h. Luo, Phys. Rev. A 75 (2007) 063201. https://doi.org/10.1103/PhysRevA.75.063201

W.-L. Li, T. Jian, X. Chen, T.-T. Chen, G.V. Lopez, J. Li, L.-S. Wang, Angew. Chem. Int. Ed. 55 (2016) 7358. https://doi.org/10.1002/anie.201601548

H.A. Hussein, R.L. Johnston, Frontiers of Nanoscience, Elsevier, 2019, p. 145.

S. Xue, H. Tang, J. Zhou, J. Asian Archit. Build. Eng. 8 (2018) 517. https://doi.org/10.3130/jaabe.8.517

Y. Minenkov, E. Chermak, L. Cavallo, J. Chem. Theory. Comput. 11 (2015) 4664. https://doi.org/10.1021/acs.jctc.5b00584

C. Riplinger, F. Neese, J. Chem. Phys. 138 (2013) 034106. https://doi.org/10.1063/1.4773581

Y. Guo, C. Riplinger, D.G. Liakos, U. Becker, M. Saitow, F. Neese, J. Chem. Phys. 152 (2020) 024116. https://doi.org/10.1063/1.5127550

P. Jennings, R. Johnston, Comput. Theor. Chem. 1021 (2013) 91. https://doi.org/10.1016/j.comptc.2013.06.033

A.R. Oganov, C.W. Glass, J. Chem. Phys. 124 (2006) 244704. https://doi.org/10.1063/1.2210932

A.O. Lyakhov, A.R. Oganov, H.T. Stokes, Q. Zhu, Comput. Phys. Commun. 184 (2013) 1172. https://doi.org/10.1016/j.cpc.2012.12.009

A.R. Oganov, A.O. Lyakhov, M. Valle, Acc. Chem. Res. 44 (2011) 227. https://doi.org/10.1021/ar1001318

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, R.M. Wentzcovitch, J. Condens. Matter Phys. 21 (2009) 395502. https://doi.org/10.1088/0953-8984/21/39/395502

J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865. https://doi.org/10.1103/PhysRevLett.77.3865

F. Neese, WIREs Comput. Mol. Sci. 2 (2012) 73. https://doi.org/10.1002/wcms.81

T. Lu, F. Chen, J. Comput. Chem. 33 (2012) 580. https://doi.org/10.1002/Jcc.22885