Study on Structural Evolution, Thermochemistry and Electron Affinity of Neutral, Mono- and Di-Anionic Zirconium-Doped Silicon Clusters ZrSin0/-/2- (n = 6–16)

We have carried out a global search of systematic isomers for the lowest energy of neutral and Zintl anionic Zr-doped Si clusters ZrSin0/-/2- (n = 6–16) by employing the ABCluster global search method combined with the mPW2PLYP double-hybrid density functional. In terms of the evaluated energies, adiabatic electron affinities, vertical detachment energies, and agreement between simulated and experimental photoelectron spectroscopy, the true global minimal structures are confirmed. The results reveal that structural evolution patterns for neutral ZrSin clusters prefer the attaching type (n = 6–9) to the half-cage motif (n = 10–13), and finally to a Zr-encapsulated configuration with a Zr atom centered in a Si cage (n = 14–16). For Zintl mono- and di-anionic ZrSin-/2-, their growth patterns adopt the attaching configuration (n = 6–11) to encapsulated shape (n = 12–16). The further analyses of stability and chemical bonding make it known that two extra electrons not only perfect the structure of ZrSi15 but also improve its chemical and thermodynamic stability, making it the most suitable building block for novel multi-functional nanomaterials.

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Study on the growth patterns and simulated photoelectron spectroscopy of double vanadium atoms doped silicon clusters V2Sin(n ≤ 12) and their anions

Molecular Physics ◽

10.1080/00268976.2020.1864042 ◽

2021 ◽

pp. e1864042

Author(s):

Jun Lu ◽

Qing-Hua Lu ◽

Xiao-Jun Li

Keyword(s):

Photoelectron Spectroscopy ◽

Growth Patterns ◽

Silicon Clusters ◽

Doped Silicon

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Probing the structural and electronic properties of anionic europium-doped silicon clusters by density functional theory and comparison of experimental photoelectron spectroscopy

Chemical Physics ◽

10.1016/j.chemphys.2020.110918 ◽

2020 ◽

Vol 538 ◽

pp. 110918

Author(s):

Yi-Wei Fan ◽

Huai-Qian Wang ◽

Hui-Fang Li

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Photoelectron Spectroscopy ◽

Density Functional ◽

Silicon Clusters ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Doped Silicon

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Study on the growth behavior and photoelectron spectroscopy of neodymium-doped silicon nanoclusters NdSin0/− (n = 8–20) with a double-hybrid density functional theory

Journal of Molecular Modeling ◽

10.1007/s00894-020-04637-5 ◽

2021 ◽

Vol 27 (3) ◽

Author(s):

Xueyan Dong ◽

Zhaofeng Yang ◽

Jucai Yang

Keyword(s):

Density Functional Theory ◽

Photoelectron Spectroscopy ◽

Density Functional ◽

Growth Behavior ◽

Hybrid Density Functional Theory ◽

Silicon Nanoclusters ◽

Functional Theory ◽

Doped Silicon ◽

Hybrid Density Functional

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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 ◽

10.17308/kcmf.2019.21/756 ◽

2019 ◽

Vol 21 (2) ◽

pp. 182-190

Author(s):

Nadezda A. Borshch ◽

Sergey I. Kurganskii

Keyword(s):

Density Functional Theory ◽

Solid State ◽

Electronic Properties ◽

Magnetic Moment ◽

Geometric Structure ◽

Density Functional ◽

Chem Phys ◽

Silicon Clusters ◽

Functional Theory ◽

Doped Silicon

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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Structural determination of niobium-doped silicon clusters by far-infrared spectroscopy and theory

Physical Chemistry Chemical Physics ◽

10.1039/c5cp07298k ◽

2016 ◽

Vol 18 (8) ◽

pp. 6291-6300 ◽

Cited By ~ 26

Author(s):

Xiaojun Li ◽

Pieterjan Claes ◽

Marko Haertelt ◽

Peter Lievens ◽

Ewald Janssens ◽

...

Keyword(s):

Density Functional ◽

Density Functional Theory Calculations ◽

Far Infrared ◽

Silicon Cluster ◽

Silicon Clusters ◽

Functional Theory ◽

Infrared Multiple Photon Dissociation ◽

Niobium Doped ◽

Doped Silicon

The structures of niobium doped silicon cluster cations are determined by a combination of infrared multiple photon dissociation spectroscopy and density functional theory calculations.

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