Araştırma Makalesi
BibTex RIS Kaynak Göster

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

Yıl 2017, Cilt: 6 Sayı: 2, 447 - 456, 30.12.2017
https://doi.org/10.17100/nevbiltek.358208

Öz

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.

Kaynakça

  • 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.

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

Yıl 2017, Cilt: 6 Sayı: 2, 447 - 456, 30.12.2017
https://doi.org/10.17100/nevbiltek.358208

Öz

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.

Kaynakça

  • 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.
Toplam 29 adet kaynakça vardır.

Ayrıntılar

Konular Mühendislik
Bölüm Fizik
Yazarlar

İskender Muz 0000-0002-6882-5119

Yayımlanma Tarihi 30 Aralık 2017
Kabul Tarihi 6 Aralık 2017
Yayımlandığı Sayı Yıl 2017 Cilt: 6 Sayı: 2

Kaynak Göster

APA Muz, İ. (2017). Yüklü ve Yüksüz Arsenik Katkılı Bor Topaklarının Yapısal ve Elektronik Özelliklerinin Yoğunluk Fonksiyonel Teorisi ile İncelenmesi. Nevşehir Bilim Ve Teknoloji Dergisi, 6(2), 447-456. https://doi.org/10.17100/nevbiltek.358208
AMA Muz İ. Yüklü ve Yüksüz Arsenik Katkılı Bor Topaklarının Yapısal ve Elektronik Özelliklerinin Yoğunluk Fonksiyonel Teorisi ile İncelenmesi. Nevşehir Bilim ve Teknoloji Dergisi. Aralık 2017;6(2):447-456. doi:10.17100/nevbiltek.358208
Chicago Muz, İskender. “Yüklü Ve Yüksüz Arsenik Katkılı Bor Topaklarının Yapısal Ve Elektronik Özelliklerinin Yoğunluk Fonksiyonel Teorisi Ile İncelenmesi”. Nevşehir Bilim Ve Teknoloji Dergisi 6, sy. 2 (Aralık 2017): 447-56. https://doi.org/10.17100/nevbiltek.358208.
EndNote Muz İ (01 Aralık 2017) Yüklü ve Yüksüz Arsenik Katkılı Bor Topaklarının Yapısal ve Elektronik Özelliklerinin Yoğunluk Fonksiyonel Teorisi ile İncelenmesi. Nevşehir Bilim ve Teknoloji Dergisi 6 2 447–456.
IEEE İ. Muz, “Yüklü ve Yüksüz Arsenik Katkılı Bor Topaklarının Yapısal ve Elektronik Özelliklerinin Yoğunluk Fonksiyonel Teorisi ile İncelenmesi”, Nevşehir Bilim ve Teknoloji Dergisi, c. 6, sy. 2, ss. 447–456, 2017, doi: 10.17100/nevbiltek.358208.
ISNAD Muz, İskender. “Yüklü Ve Yüksüz Arsenik Katkılı Bor Topaklarının Yapısal Ve Elektronik Özelliklerinin Yoğunluk Fonksiyonel Teorisi Ile İncelenmesi”. Nevşehir Bilim ve Teknoloji Dergisi 6/2 (Aralık 2017), 447-456. https://doi.org/10.17100/nevbiltek.358208.
JAMA Muz İ. Yüklü ve Yüksüz Arsenik Katkılı Bor Topaklarının Yapısal ve Elektronik Özelliklerinin Yoğunluk Fonksiyonel Teorisi ile İncelenmesi. Nevşehir Bilim ve Teknoloji Dergisi. 2017;6:447–456.
MLA Muz, İskender. “Yüklü Ve Yüksüz Arsenik Katkılı Bor Topaklarının Yapısal Ve Elektronik Özelliklerinin Yoğunluk Fonksiyonel Teorisi Ile İncelenmesi”. Nevşehir Bilim Ve Teknoloji Dergisi, c. 6, sy. 2, 2017, ss. 447-56, doi:10.17100/nevbiltek.358208.
Vancouver Muz İ. Yüklü ve Yüksüz Arsenik Katkılı Bor Topaklarının Yapısal ve Elektronik Özelliklerinin Yoğunluk Fonksiyonel Teorisi ile İncelenmesi. Nevşehir Bilim ve Teknoloji Dergisi. 2017;6(2):447-56.

Dergimizin tarandığı indeksler


12300          20980     2097822081