scholarly journals Vibrational spectra and structures of SinC clusters (n = 3–8)

2015 ◽  
Vol 17 (29) ◽  
pp. 18961-18970 ◽  
Author(s):  
Nguyen Xuan Truong ◽  
Marco Savoca ◽  
Dan J. Harding ◽  
André Fielicke ◽  
Otto Dopfer
Keyword(s):  
Infrared Spectroscopy ◽  
Computational Chemistry ◽  
Vibrational Spectra ◽  
Structural Motif ◽  
Silicon Clusters ◽  
Doped Silicon

The geometries of C-doped silicon clusters determined from infrared spectroscopy and computational chemistry reveal the stable Si3C unit as a common structural motif.

Structural Identification of Gold-Doped Silicon Clusters via Far-Infrared Spectroscopy

2014 ◽  
Vol 119 (20) ◽  
pp. 10896-10903 ◽  
Author(s):  
Yejun Li ◽  
Jonathan T. Lyon ◽  
Alex P. Woodham ◽  
Peter Lievens ◽  
André Fielicke ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Far Infrared ◽  
Structural Identification ◽  
Far Infrared Spectroscopy ◽  
Silicon Clusters ◽  
Doped Silicon

Infrared Spectroscopy and Structures of Boron-Doped Silicon Clusters (SinBm, n = 3–8, m = 1–2)

2017 ◽  
Vol 121 (17) ◽  
pp. 9560-9571 ◽  
Author(s):  
Nguyen Xuan Truong ◽  
Bertram Klaus August Jaeger ◽  
Sandy Gewinner ◽  
Wieland Schöllkopf ◽  
André Fielicke ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Silicon Clusters ◽  
Boron Doped ◽  
Doped Silicon

Finite Temperature Behavior of Carbon Atom Doped Silicon Clusters: Depressed Thermal Stabilities, Co-existing isomers, Reversible Dynamical Pathways and Fragmentation Channels

2021 ◽  
Author(s):  
Krati Joshi ◽  
Ashakiran Maibam ◽  
Sailaja Krishnamurty
Keyword(s):  
Silicon Carbide ◽  
Carbon Atom ◽  
Finite Temperature ◽  
Asymptotic Giant Branch ◽  
Temperature Behavior ◽  
Asymptotic Giant Branch Stars ◽  
Silicon Clusters ◽  
Thermal Stabilities ◽  
Doped Silicon ◽  
Giant Branch Stars

Silicon carbide clusters are significant due to their predominant occurrence in meteoric star dust, particularly in carbon rich asymptotic giant branch stars. Of late, they have also been recognized as...

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

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

Quantum Monte Carlo characterization of small Cu-doped silicon clusters: CuSi4 and CuSi6

2001 ◽  
Vol 114 (20) ◽  
pp. 9028-9032 ◽  
Author(s):  
I. V. Ovcharenko ◽  
W. A. Lester ◽  
C. Xiao ◽  
F. Hagelberg
Keyword(s):  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Silicon Clusters ◽  
Doped Silicon

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

2016 ◽  
Vol 18 (8) ◽  
pp. 6291-6300 ◽  
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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