Hybrid electronic properties between the molecular and solid state limits: Lead sulfide and silver halide crystallites

1985 ◽  
Vol 83 (3) ◽  
pp. 1406-1410 ◽  
Author(s):  
R. Rossetti ◽  
R. Hull ◽  
J. M. Gibson ◽  
L. E. Brus
Keyword(s):  
Solid State ◽  
Electronic Properties ◽  
Lead Sulfide ◽  
Silver Halide

Electronic Properties and Solid-State Packing of Isocyanofulvenes and Their Gold(I) Chloride Complexes

2020 ◽  
Vol 59 (23) ◽  
pp. 17171-17183
Author(s):  
Sandra Schraff ◽  
Jens Trampert ◽  
Andreas Orthaber ◽  
Frank Pammer
Keyword(s):  
Solid State ◽  
Electronic Properties ◽  
Chloride Complexes

Synthesis and Solid-State Polymerization of Diacetylene with Tetrathiafulvalene and the Electronic Properties

2012 ◽  
Vol 568 (1) ◽  
pp. 87-92 ◽  
Author(s):  
Yoko Tatewaki ◽  
Satoshi Inayama ◽  
Koji Watanabe ◽  
Hiroki Shibata ◽  
Shuji Okada
Keyword(s):  
Solid State ◽  
Electronic Properties ◽  
Solid State Polymerization

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

The lowest energy excited states of the binuclear silver(I) halide complexes, Ag2(dmb)2X2. Metal-centered or charge transfer states?

1994 ◽  
Vol 72 (3) ◽  
pp. 705-713 ◽  
Author(s):  
Daniel Piché ◽  
Pierre D. Harvey
Keyword(s):  
Charge Transfer ◽  
Solid State ◽  
Excited States ◽  
Silver Halide ◽  
Molecular Orbital Calculations ◽  
Isocyanide Ligands ◽  
Visible Spectra ◽  
Halide Complexes ◽  
The Media ◽  
Uv Visible

The nature of the lowest energy excited states of the Ag2(dmb)2X2 complexes (X = Cl, Br, I; dmb = 1,8-diisocyano-ρ-menthane) have been addressed both experimentally and theoretically. It is shown that the lowest energy excited states of the complexes are charge transfer states from the silver-halide frame to the isocyanide ligands (M/XLCT) based upon UV-visible spectra and emission polarization ratio measurements, and extended Hückel molecular orbital calculations (EHMO). The metal-centered dσ* → pσ bands have been observed in the higher energy region of the spectra (232–242 nm). The complexes are luminescent (440 ≤ λe ≤ 480 nm) both in a glass and in the solid state at 77 K where the emission lifetimes, τe, range from 20 to 90 µs, which depend upon the nature of the halide (for the solid state data) and the media. No emission is observed at room temperature.

Ab initiocalculations of structural and electronic properties of gallium solid-state phases

1995 ◽  
Vol 52 (14) ◽  
pp. 9988-9998 ◽  
Author(s):  
M. Bernasconi ◽  
Guido L. Chiarotti ◽  
E. Tosatti
Keyword(s):  
Solid State ◽  
Electronic Properties ◽  
Structural And Electronic Properties

scholarly journals Analyzing ab initio infrared spectra and electronic properties of polyethylenimine water complexes in the solid state

2010 ◽  
Vol 945 (1-3) ◽  
pp. 27-32 ◽  
Author(s):  
Guillaume Herlem ◽  
Tijani Gharbi ◽  
Nebiha Ben Sedrine
Keyword(s):  
Solid State ◽  
Ab Initio ◽  
Electronic Properties ◽  
Infrared Spectra
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