Влияние переходных металлов IIIВ-группы на формирование замкнутых германиевых кластеров: компьютерный эксперимент в рамках теории функционала плотности

Kondensirovannye sredy i mezhfaznye granitsy = Condensed Matter and Interphases Pub Date : 2019-06-14 DOI:10.17308/KCMF.2019.21/756

N. A. Borshch, S. I. Kurganskii

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Оценка адекватности теоретических методов проводится путем сравнения рассчитанных электронных спектров с экспериментальными результатами по фотоэлектронной спектроскопии кластеров. \n \n \nREFERENCES \n \nKroto H. W., Heath J. R., O’Brien S. C., Curl R. F., Smalley R. E. C60: Buckminsterfullerene. Nature, 1985, v. 318, pp. 162-163. https://doi.org/10.1038/318162a0 \nHiura H., Miyazaki, Kanayama T. Formation of Metal-Encapsulating Si Cage Clusters. Phys. Rev. Lett., 2001, v. 86, p. 1733. https://doi.org/10.1103/PhysRev-Lett.86.1733 \nWang J., Han J. Geometries, stabilities, and electronic properties of different-sized ZrSin (n=1–16) clusters: A density-functional investigation. Chem. Phys., 2005, v. 123(6), pp. 064306–064321. https://doi.org/10.1063/1.1998887 \nGuo L.-J., Liu X., Zhao G.-F. Computational investigation of TiSin (n=2–15) clusters by the densityfunctional theory. Chem. Phys., 2007, v. 126(23), pp. 234704–234710. https://doi.org/10.1063/1.2743412 \nLi J., Wang G., Yao C., Mu Y., Wan J., Han M. Structures and magnetic properties of SinMn (n=1–15) clusters. Chem. Phys., 2009, v. 130(16), pp. 164514–164522. https://doi.org/10.1063/1.3123805 \nBorshch N. A., Berestnev K. S., Pereslavtseva N. S., Kurganskii S. I. Geometric structure and electron spectrum of YSi n− clusters (n = 6–17) Physics of the Solid State, 2014, v. 56(6), pp. 1276–1281. https://doi.org/10.1134/S1063783414060080 \nBorshch N., Kurganskii S. Geometric structure, electron-energy spectrum, and growth of anionic scandium-silicon clusters ScSin- (n = 6–20). Appl. Phys., 2014, v. 116(12), pp. 124302-1 – 124302-8. https://doi.org/10.1063/1.4896528 \nBorshch N. A., Pereslavtseva N. S., Kurganskii S. I. Spatial structure and electronic spectrum of TiSi n - Clusters (n = 6–18). Russian Journal of Physical Chemistry A, v. 88(10), pp. 1712–1718. https://doi.org/10.1134/S0036024414100070 \nBorshch N. A., Pereslavtseva N. S., Kurganskii S. I. Spatial and electronic structures of the germanium-tantalum clusters TaGe n − (n = 8–17). Physics of the Solid State, 2014, vol. 56(11), pp. 2336–2342. https://doi.org/10.1134/S1063783414110055 \nHuang X., Yang J. Probing structure, thermochemistry, electron affi nity, and magnetic moment of thulium-doped silicon clusters TmSi n (n = 3–10) and their anions with density functional theory. Mol. Model., 2018, v. 24(1), p. 29. https://doi.org/10.1007/s00894-017-3566-7 \nZhang, Y., Yang, J., Cheng, L. J. Probing Structure, Thermochemistry, Electron Affi nity and Magnetic Moment of Erbium-Doped Silicon Clusters ErSin (n = 3–10) and Their Anions with Density Functional Theory. Sci., 2018, v. 29(2), pp. 301–311. https://doi.org/10.1007/s10876-018-1336-z \nYe T., Luo C., Xu B., Zhang S., Song H., Li G. Probing the geometries and electronic properties of charged Zr2Si n q (n = 1–12, q = ±1) clusters. Chem., 2018, v. 29(1), pp. 139–146. https://doi.org/10.1007/s11224-17-1011-2 \nNguyen M.T., Tran Q. T., Tran V.T. A CASSCF/ CASPT2 investigation on electron detachments from ScSi n − (n = 4–6) clusters. Mol. Model., 2017, v. 23(10), p. 282. https://doi.org/10.1007/s00894-017-3461-2 \nLiu Y., Jucai Yang J., Cheng L. Structural Stability and Evolution of Scandium-Doped Silicon Clusters: Evolution of Linked to Encapsulated Structures and Its Infl uence on the Prediction of Electron Affi nities for ScSin (n = 4–16) Clusters. 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引用次数: 1

Abstract

Представлены результаты моделирования пространственной структуры и электронных свойств кластеров MeGe16 - и MeGe20 - (Me = Sc, Y, Lu). Рассматривается возможность синтеза пуллереноподобных кластеров и кластеров с другими типами замкнутых структур. Проведены сравнительные расчеты в рамках теории функционала плотности с использованием базиса SDD и трех различных потенциалов – B3LYP, B3PW91 и PBEPBE. Анализируется влияние выбора потенциала на результаты моделирования пространственной структуры кластеров и их электронного спектра. Оценка адекватности теоретических методов проводится путем сравнения рассчитанных электронных спектров с экспериментальными результатами по фотоэлектронной спектроскопии кластеров. REFERENCES Kroto H. W., Heath J. R., O’Brien S. C., Curl R. F., Smalley R. E. C60: Buckminsterfullerene. Nature, 1985, v. 318, pp. 162-163. https://doi.org/10.1038/318162a0 Hiura H., Miyazaki, Kanayama T. Formation of Metal-Encapsulating Si Cage Clusters. Phys. Rev. Lett., 2001, v. 86, p. 1733. https://doi.org/10.1103/PhysRev-Lett.86.1733 Wang J., Han J. Geometries, stabilities, and electronic properties of different-sized ZrSin (n=1–16) clusters: A density-functional investigation. Chem. Phys., 2005, v. 123(6), pp. 064306–064321. https://doi.org/10.1063/1.1998887 Guo L.-J., Liu X., Zhao G.-F. Computational investigation of TiSin (n=2–15) clusters by the densityfunctional theory. Chem. Phys., 2007, v. 126(23), pp. 234704–234710. https://doi.org/10.1063/1.2743412 Li J., Wang G., Yao C., Mu Y., Wan J., Han M. Structures and magnetic properties of SinMn (n=1–15) clusters. Chem. Phys., 2009, v. 130(16), pp. 164514–164522. https://doi.org/10.1063/1.3123805 Borshch N. A., Berestnev K. S., Pereslavtseva N. S., Kurganskii S. I. Geometric structure and electron spectrum of YSi n− clusters (n = 6–17) Physics of the Solid State, 2014, v. 56(6), pp. 1276–1281. https://doi.org/10.1134/S1063783414060080 Borshch N., Kurganskii S. Geometric structure, electron-energy spectrum, and growth of anionic scandium-silicon clusters ScSin- (n = 6–20). Appl. Phys., 2014, v. 116(12), pp. 124302-1 – 124302-8. https://doi.org/10.1063/1.4896528 Borshch N. A., Pereslavtseva N. S., Kurganskii S. I. Spatial structure and electronic spectrum of TiSi n - Clusters (n = 6–18). Russian Journal of Physical Chemistry A, v. 88(10), pp. 1712–1718. https://doi.org/10.1134/S0036024414100070 Borshch N. A., Pereslavtseva N. S., Kurganskii S. I. Spatial and electronic structures of the germanium-tantalum clusters TaGe n − (n = 8–17). Physics of the Solid State, 2014, vol. 56(11), pp. 2336–2342. https://doi.org/10.1134/S1063783414110055 Huang X., Yang J. Probing structure, thermochemistry, electron affi nity, and magnetic moment of thulium-doped silicon clusters TmSi n (n = 3–10) and their anions with density functional theory. Mol. Model., 2018, v. 24(1), p. 29. https://doi.org/10.1007/s00894-017-3566-7 Zhang, Y., Yang, J., Cheng, L. J. Probing Structure, Thermochemistry, Electron Affi nity and Magnetic Moment of Erbium-Doped Silicon Clusters ErSin (n = 3–10) and Their Anions with Density Functional Theory. Sci., 2018, v. 29(2), pp. 301–311. https://doi.org/10.1007/s10876-018-1336-z Ye T., Luo C., Xu B., Zhang S., Song H., Li G. Probing the geometries and electronic properties of charged Zr2Si n q (n = 1–12, q = ±1) clusters. Chem., 2018, v. 29(1), pp. 139–146. https://doi.org/10.1007/s11224-17-1011-2 Nguyen M.T., Tran Q. T., Tran V.T. A CASSCF/ CASPT2 investigation on electron detachments from ScSi n − (n = 4–6) clusters. Mol. Model., 2017, v. 23(10), p. 282. https://doi.org/10.1007/s00894-017-3461-2 Liu Y., Jucai Yang J., Cheng L. Structural Stability and Evolution of Scandium-Doped Silicon Clusters: Evolution of Linked to Encapsulated Structures and Its Infl uence on the Prediction of Electron Affi nities for ScSin (n = 4–16) Clusters. Chem., 2018, v. 57(20), pp 12934–12940. https://doi.org/10.1021/acs.inorgchem.8b02159

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过渡金属iiib组对封闭的德国集群的影响:密度函数理论中的计算机实验

MeGe16和MeGe20集群的空间结构和电子特性模型(Me = Sc, Y, Lu)的结果。考虑到与其他类型的闭合结构相融合的可能性。在函数密度理论的范围内进行了比较，使用SDD基数和三个不同的电位——B3LYP、B3PW91和PBEPBE。分析能力选择对集群空间结构及其电子光谱建模结果的影响。通过比较计算的电子光谱和光电光谱学的实验结果来评估理论方法的有效性。参照”Kroto h . W。Heath j R R, O ' brien s . C, Curl Smalley R . e . C60: Buckminsterfullerene F。自然，1985年，v318, pp, 162-163。H, Miyazaki Kanayama https://doi.org/10.1038/318162a0 Hiura放弃t组of Metal - Encapsulating Si笼。Phys。Rev. Lett。2001年，v86, p, 1733Wang J, Han J Geometries https://doi.org/10.1103/PhysRev-Lett.86.1733 stabilities, and (electronic of different - sized ZrSin (n = 1 - 16)放弃:A密度functional investigation。化学赞。Phys。2005年，v123 (6)， pp, 064306 - 06321。https://doi.org/10.1063/1.1998887 Guo l - J。Liu X, Zhao g -F。《数学理论》中的计算机创新(n=2 - 15)。化学赞。Phys。2007年，v126 (23)， pp, 234704 - 234710。https://doi.org/10.1063/1.2743412 Li J。G。Wang, Yao C Y, Mu, Wan J。,Han m (Structures and micr code of SinMn放弃(n = 1 - 15)。化学赞。Phys。2009年，v130 (16)， pp, 164514 - 164522。https://doi.org/10.1063/1.3123805 Borshch n . A、Berestnev k S。,Kurganskii Pereslavtseva n . S。S . i Geometric结构and电子spectrum of YSi n−放弃(n = 6) 17日Physics of the Solid State, 2014 v . 56 (6) pp - 1276 - 1281。https://doi.org/10.1134/S1063783414060080 Borshch N Kurganskii s . Geometric结构、电子- energy spectrum, and《of anionic放弃scandium - silicon - ScSin - 20日(N = 6)。Appl。Phys。2014年，v116 (12)， pp, 124302-1 - 124302-8。https://doi.org/10.1063/1.4896528 Borshch n . A ., Kurganskii Pereslavtseva n . S。S . i Spatial结构放弃and electronic spectrum of TiSi n (n = 6 - 18)。俄罗斯物理化学杂志A, v88 (10)， pp, 1712 - 1718。https://doi.org/10.1134/S0036024414100070 Borshch n . A ., Kurganskii Pereslavtseva n . S。S . i Spatial放弃and electronic structures of the germanium - tantalum TaGe n−(n = 8 - 17)。Solid状态物理，2014年，vol, 56(11)， pp, 2336 - 2342。https://doi.org/10.1134/S1063783414110055黄X。洋j Probing电子结构,thermochemistry affi nity放弃,and专辑moment of thulium - doped silicon - TmSi n (n = 3 - 10) and their anions with密度光functional theory。Mol Model。2018 v24 p 29https://doi.org/10.1007/s00894-017-3566-7 Zhang Y。杨,J, Cheng, l . J . Probing电子结构,Thermochemistry Affi nity and放弃该专辑Moment of Erbium - Doped Silicon - ErSin (n = 3 - 10) and Their Anions with密度光Functional Theory。Sci。2018年，v29 (2)， pp, 301 - 311。https://doi.org/10.1007/s10876-018-1336-z Ye T, C Luo。许志永B, Zhang S Song H。Li (g . Probing the geometries and electronic of带电Zr2Si n q (n = 1 - 12, q =±1)放弃。化学赞。2018年，v29 (1)， pp, 139 - 146。https://doi.org/10.1007/s11224-17-1011-2阮M.T Tran q . T。,Tran V.T. A CASSCF / CASPT2 investigation on detachments from ScSi n−电子(n = 4 - 6)放弃。Mol Model。2017年v23 (10) p. 282https://doi.org/10.1007/s00894-017-3461-2 Jucai洋J (Y, Cheng l .结构性制动and Evolution of放弃Scandium - Doped Silicon - Evolution of链接to封装Structures and Its Infl uence on the电子预测of Affi nities for ScSin放弃(n = 4 - 16)。化学赞。2018年，v57 (20)， pp 12934 - 12940。https://doi.org/10.1021/acs.inorgchem.8b02159

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Kondensirovannye sredy i mezhfaznye granitsy = Condensed Matter and Interphases

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