Atomic and Electronic Properties of Small Hydrogenated Silicon Clusters: Si6H2m and Si6H+2m+1

1996 ◽  
Vol 452 ◽  
Author(s):  
Takehide Miyazaki ◽  
Ivan Stich ◽  
Tsuyoshi Uda ◽  
Kiyoyuki Terakura
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Molecular Orbital ◽  
Electronic Structures ◽  
Relative Stability ◽  
Density Functional ◽  
Silicon Clusters ◽  
Functional Theory ◽  
Hydrogenated Silicon ◽  
Formation Energies

AbstractThe atomic and electronic structures of Si6H2m and Si6H+2m+1 clusters have been investigated in the framework of density-functional theory. For both neutral and ionized clusters we found the structure to belong to one of four distinct structural families. A molecular-orbital picture of hydrogenation is presented. From the calculated formation energies of these clusters, we infer the relative stability of the different structural families discussed.

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

scholarly journals Tuning the electronic properties of transition-metal trichalcogenides via tensile strain

Nanoscale ◽  
2015 ◽  
Vol 7 (37) ◽  
pp. 15385-15391 ◽  
Author(s):  
Ming Li ◽  
Jun Dai ◽  
Xiao Cheng Zeng
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Tensile Strain ◽  
Two Dimensional ◽  
Functional Theory ◽  
Comprehensive Study

A comprehensive study of the effect of tensile strain (ε = 0% to 8%) on the electronic structures of two-dimensional (2D) transition-metal trichalcogenide (TMTC) monolayers MX3 (M = Ti, Zr, Hf, Nb; X = S, Se Te) is performed on the basis of density functional theory (DFT) computation.

DFT STUDIES ON THE STABILITY OF THE TRANS AND CIS ISOMERS IN THE SQUARE PLANAR PALLADIUM(II) COMPLEXES Pd(I)(PPh3)(η3-XCHC(Ph)CHR) (X = CMe3, CO2Me, P(O)(OMe)2, AND SO2H; R = H, Me)

2008 ◽  
Vol 07 (04) ◽  
pp. 505-515
Author(s):  
LIQIN XUE ◽  
GUOCHEN JIA ◽  
ZHENYANG LIN
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Relative Stability ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Studies ◽  
Functional Theory ◽  
Square Planar ◽  
The Stability ◽  
Cis Isomer

The relative stability of the trans and cis isomers in the square planar palladium(II) complexes Pd ( I )( PPh 3)(η3- XCHC ( Ph ) CHR ) ( X = H , Me , CMe 3, CO 2 Me , P ( O )( OMe )2, and SO 2 H ; R = H , Me ) was investigated with the aid of the B3LYP density functional theory calculations. We examined how the substituents X, with different electronic properties, of the η3-allyl ligands affect the relative stability of the trans and cis isomers. Through the investigation, we were able to explain the trans/cis relative stability derived from the experimentally measured trans/cis isomer ratios in the palladium(II) complexes.

EFFECTS OF SURFACE OXYGEN ON THE ELECTRONIC PROPERTIES OF SILICON NANOCLUSTERS

2006 ◽  
Vol 05 (01) ◽  
pp. 13-21 ◽  
Author(s):  
YING DAI ◽  
BAIBIAO HUANG ◽  
LIN YU ◽  
SHENGHAO HAN ◽  
DADI DAI
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Density Functional Theory Calculations ◽  
Bridge Structure ◽  
Surface Oxygen ◽  
Silicon Nanoclusters ◽  
Silicon Clusters ◽  
Functional Theory

We have studied the effects of surface oxygen and its bond structure on the electronic properties of silicon nanoclusters by means of density functional theory calculations. The results of the energy gap as a function of the nanocluster size in hydrogen-terminated and oxygen-adsorbed silicon clusters provide a well interpretation of several experiments. The nature of electronic and optical properties of silicon nanoclusters has been discussed and attributed to the oxygen in both the Si=O double bond structure and Si–O–Si bridge structure.

scholarly journals Simulation Study of Structural and Electronic Properties for Adducts complexes of Bis(Acetylacetonato)oxoVandium (IV) with 4-(Para-substituted phenyl)-1,2,3-Selenadiazole

2021 ◽  
Vol 2063 (1) ◽  
pp. 012002
Author(s):  
Dalal H Alsawad ◽  
Ali A Al-Riyahee ◽  
Ali J Hameed
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Molecular Orbital ◽  
Density Functional ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Lowest Unoccupied Molecular Orbital ◽  
Reorganization Energies ◽  
Cis And Trans ◽  
Optimized Geometries

Abstract A series of 4-(para-substituted phenyl)-1,2,3-selenadiazole adducts of [VO(acac)2] were studied by density functional theory (DFT) calculations. The 4-(para-substituted phenyl)-1,2,3-selenadiazole molecules have been selected to be bound with vanadium atom in [VO(acac)2] through Se, N2 and N3. The resulting adducts have been investigated in two geometries (cis and trans) in order to show the effect of such structural change on the electronic properties of the studied adducts. The optimized geometries, (binding and reorganization) energies and the spatial distribution of the highest molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the adducts are presented and discussed.

A Computational Study on Structures, Stabilities and Electronic Properties of Chloro Silsesquioxanes Si2nO3nCl2n (n=1-5)

2012 ◽  
Vol 190-191 ◽  
pp. 405-408
Author(s):  
Cheng Gen Zhang ◽  
Shu Yuan Yu ◽  
Zong Ji Cao
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory ◽  
Homo Lumo

Density functional theory (DFT) calculations were performed to investigate the structures of chloro silsesquioxanes Si2nO3nCl2n (n=1-5). Our study focuses on the structures, stabilities, and electronic properties of the chloro silsesquioxanes. The large HOMO–LUMO gaps, which range from 4.54 to 7.39 eV, imply optimal electronic structures for these molecules.

DFT Study on Structures, Stabilities and Electronic Properties of Tert-Butyl Silsesquioxanes Si2nO3n(CMe3)2n (n=1-6)

2012 ◽  
Vol 535-537 ◽  
pp. 1552-1555
Author(s):  
Cheng Gen Zhang ◽  
Shu Yuan Yu ◽  
Hai Mei Zhang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Tert Butyl ◽  
Homo Lumo

Density functional theory (DFT) calculations were performed to investigate the structures of tert-butyl silsesquioxanes Si2nO3n(CMe3)2n (n=1-6). Our study focuses on the structures, stabilities, and electronic properties of the tert-butyl silsesquioxanes. The large HOMO–LUMO gaps, which range from 5.68 to 6.99 eV, imply optimal electronic structures for these molecules.

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