Yüklü ve Yüksüz Arsenik Katkılı Bor Topaklarının Yapısal ve Elektronik Özelliklerinin Yoğunluk Fonksiyonel Teorisi ile İncelenmesi

Bu çalışmada yüklü ve yüksüz arsenik katkılı bor (AsBn; n=1-9) topaklarının geometrileri, büyüme desenleri ve kararlılıklarının incelenmesi için yoğunluk fonksiyonel teorisi (DFT) kullanıldı. Bu anlamda en kararlı izomerlerin atom başsına bağlanma enerjileri, birinci ve ikinci dereceden enerji farklarının yanında HOMO-LUMO enerji farkları incelendi. Çalışılan bu aralıkta yüklü ve yüksüz topaklar için arsenik atomunun sistemin dış yüzeyine yerleştiği görülmektedir. Bunun yanında katkılanan arsenik atomu yüklü ve yüksüz sistemin kararlılığını arttırmaktadır. Nötral ve katyonik topaklar için ikinci dereceden enerji farkları maksimum pikleri en kararlı yapıların n=4, 6 ve 8 durumlarında, anyonik topaklar için ise n=5 ve 8 durumlarında görülmektedir. Bunun yanında arsenik katkılı bor topaklarında bor atomlarının sayısının artması ile HOMO-LUMO enerji farklarının genellikle azalmaktadır.

Anahtar Kelimeler:

Bor topakları, arsenik katkısı, yoğunluk fonksiyonel teorisi, kararlılık

The Investigation of Structural and Electronic Properties of Charged and Uncharged Arsenide Doped Boron Clusters using Density Functional Theory

In this study, I used the density functional theory (DFT) to investigate the geometric, growth patterns, first and second order difference energies and HOMO-LUMO energy gaps of arsenide doped boron (AsBn; n=1-9) clusters. The binding energies per atom, HOMO-LUMO energy gaps, first and second order difference energies of the most stable isomers were investigated. In this size, the dopant As atom for charged and uncharged clusters prefer to locate in peripheral regions. Moreover, the dopant As atom contributes to strengthen the stability of charged and uncharged AsBn clusters. Maximum peaks of the second-order difference energies for neutral and cation clusters indicate that the structures at n=4, 6 and 8 have higher stability than that of the other clusters. However, maximum peaks of the second-order difference energies for anion clusters indicate that the structures at n=5 and 8 have higher stability than that of the other clusters. In arsenide doped boron clusters, the HOMO-LUMO energy gaps generally decrease with increasing the number of boron atoms.

Keywords:

Boron clusters, doping arsenide, density functional theory, stability,

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Ahmed, R., Javad Hashemifar, S., Akbarzadeh, H., Ahmed, M., Fazal-e-Aleem, "Ab initio study of structural and electronic properties of III-arsenide binary compounds", Computational Materials Science, 39, 580–586, 2007.
Zaoui, A., Kacimi, S., Yakoubi, A., Abbar, B. Bouhafs, B., "Optical properties of BP, BAs and BSb compounds under hydrostatic pressure", Physica B-Condensed Matter, 367, 195–204, 2005.
Touat, D., Ferhat, M., Zaoui, A., "Dynamical behaviour in the boron III-V group: A first-principles study", Journal of Physics-Condensed Matter, 18, 3647–3654, 2006.
Cui, S., Feng, W., Hu, H., Feng, Z., Wang, Y., "First-principles study of zinc-blende to rocksalt phase transition in BP and BAs", Computational Materıals Science, 44, 1386–1389, 2009.
Surh, M.P., Louie, S.G., Cohen, M.L., "Quasi-Particle Energies For Cubıc BN, BP, and BAs", Physical Review B, 43, 9126–9132, 1991.
Golikova, O.A., "Boron and Boron-based semiconductors", Physica Status Solidi (a), 51, 11–40, 1979.
Vasiliev, I., Ogut, S., Chelikowsky, J.R., "Ab initio calculations for the polarizabilities of small semiconductor clusters", Physical Review Letters, 78, 4805–4808, 1997.
Lv, B., Lan, Y., Wang, X., Zhang, Q., Hu, Y., Jacobson, A.J. Broido, D., Chen, G., Ren, Z., Chu, C.-W., "Experimental study of the proposed super-thermal-conductor: BAs", Applied Physics Letters, 106, 2015.
Garcia, A., Cohen, M.L., "1st-Principles Ionicity Scales .1. Charge Asymmetry in the Solid-State", Physıcal Review B, 47, 4215–4221, 1993.
Ferhat, M., Zaoui, A., Certier, M., Aourag, H., "Electronic structure of BN, BP and BAs", Physica B, 252, 229–236, 1998.
Wentzcovitch, R.M., Cohen, M.L., Lam, P.K., "Theoretical-Study of BN, BP, and BAs at High-Pressures", Physical Review B, 36, 6058–6068, 1987.
Wang, S., Swingle, S.F., Ye, H., Fan, F.-R.F., Cowley, A.H., Bard, A.J., "Synthesis and Characterization of a p-Type Boron Arsenide Photoelectrode", Journal Of The American Chemical Society, 134, 11056–11059, 2012.
Hart, G.L.W., Zunger, A., "Electronic structure of BAs and boride III-V alloys", Physical Review B, 62, 13522–13537, 2000.
Yildirim, E.K., "2D quasi-planar or 3D structures? A comparison between CrBn (n=2-10) wheel-like clusters and their corresponding 3D pyramidal clusters, and their hydrogen storage capability", International Journal Of Modern Physics B, 29, 2000.
Yang, G., Cui, W., Zhu, X., Yue, R., "An insight into the structures, stabilities, and bond character of BnPt (n=1 similar to 6) clusters", Journal Of Molecular Modeling, 20, 2014.
Jia, J., Ma, L., Wang, J.-F., Wu, H.-S., "Structures and stabilities of ScBn (n=1-12) clusters: an ab initio investigation", Journal Of Molecular Modeling, 19, 3255–3261, 2013.
Shi, R., Shao, J., Wang, C., Zhu, X., Lu, X., "Search for structures, potential energy surfaces, and stabilities of planar BnP(n=1 similar to 7)", Journal Of Molecular Modeling, 17, 1007–1016, 2011.
Tai, T.B., Kadlubanski, P., Roszak, S., Majumdar, D., Leszczynski, J., Nguyen, M.T., "Electronic Structures and Thermochemical Properties of the Small Silicon-Doped Boron Clusters BnSi (n=1-7) and Their Anions", Chemphyschem, 12, 2948–2958, 2011.
Tai, T.B., Nguyen, M.T., "Thermochemical properties, electronic structure and bonding of mixed lithium boron clusters (BnLi, n=1-8) and their anions", Chemical Physics, 375, 35–45, 2010.
Xue-Ling, L., Heng-Jiang, Z., Gui-Xian, G., Xian-Ming, W., You-Hua, L., "Structures and magnetism of BnNi( n=6-12) clusters from density-functional theory", Acta Physica Sinica, 57, 5491–5499, 2008.
Atis, M., Ozdogan, C., Guvenc, Z.B., "Structure and energetic of B-n (n=2-12) clusters: Electronic structure calculations", International Journal Of Quantum Chemistry, 107, 729–744, 2007.
Boustani, I., "Systematic ab initio investigation of bare boron clusters: Determination of the geometry and electronic structures of B-n (n=2-14)", Physical Review B, 55, 16426–16438, 1997.
Akman, N., Tas, M., Ozdogan, C., Boustani, I., "Ionization energies, Coulomb explosion, fragmentation, geometric, and electronic structures of multicharged boron clusters B-n (n=2-13)", Physical Review B, 84, 2011.
Yao, J.-G., Wang, X.-W., Wang, Y.-X., "A theoretical study on structural and electronic properties of Zr-doped B clusters: ZrB(n) (n=1-12)", Chemical Physics, 351, 1–6, 2008.
Yang, Z., Xiong, S.-J., "Structures and electronic properties of small FeBn (n=1-10) clusters", Journal Of Chemical Physics, 128, 2008.
Li-Ren, L., Xue-Ling, L., Hang, C., Heng-Jiang, Z., "Geometry and electronic properties of B-n (n=2-15) clusters", Acta Physica Sinica, 58, 5355–5361, 2009.
Becke, A.D., "Density-Functional Thermochemistry. III. The Role of Exact Exchange", Journal of Chemical Physics, 98, 5648–5652, 1993.
Frisch, M.J., Trucks G.W., Schlegel, H.B., Scuseria, G.E. Robb, M.A., Cheeseman, J.R., et.al. Gaussian 09 Revision E.01.
Schaftenaar, G., Noordik, J.H., "Molden: a pre- and post-processing program for molecular and electronic structures", Journal of Computer-Aided Molecular Design, 14, 123–134, 2000.