Geometric structure of Ar⋅NO+: Revisited. A failure of density functional theory

1996 ◽  
Vol 105 (17) ◽  
pp. 7579-7582 ◽  
Author(s):  
Timothy G. Wright
Keyword(s):  
Density Functional Theory ◽  
Geometric Structure ◽  
Density Functional ◽  
Functional Theory

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

First-principles insights into ammonia decomposition on MoN (0001) surface

2021 ◽  
Author(s):  
kun yuan ◽  
pengju hao ◽  
Xiaolin Li ◽  
Yang Zhou ◽  
jiangbo zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Surface Energy ◽  
Geometric Structure ◽  
First Principles ◽  
Density Functional ◽  
Slab Model ◽  
Ammonia Adsorption ◽  
Functional Theory ◽  
Dehydrogenation Mechanism

Density functional theory (DFT) and periodic slab model were used to study the geometric structure, electronic structure and dehydrogenation mechanism of ammonia adsorption on MoN (0001) surface. The surface energy...

scholarly journals Infrared photodissociation spectroscopy of di-manganese oxide cluster cations

2019 ◽  
Vol 21 (43) ◽  
pp. 23922-23930 ◽  
Author(s):  
Nina Zimmermann ◽  
Thorsten M. Bernhardt ◽  
Joost M. Bakker ◽  
Uzi Landman ◽  
Sandra M. Lang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Manganese Oxide ◽  
Geometric Structure ◽  
Density Functional ◽  
Oxide Cluster ◽  
Functional Theory ◽  
Infrared Multiple Photon Dissociation

Infrared multiple-photon dissociation (IR-MPD) spectroscopy and density functional theory (DFT) calculations have been employed to elucidate the geometric structure of a series of di-manganese oxide clusters Mn2Ox+ (x = 4–7).

Structure and Stability of Osn (n=2-10) Clusters

2014 ◽  
Vol 1081 ◽  
pp. 84-87
Author(s):  
Xiu Rong Zhang ◽  
Fu Xing Zhang
Keyword(s):  
Density Functional Theory ◽  
Geometric Structure ◽  
Ground State ◽  
Relative Stability ◽  
Density Functional ◽  
Ground State Structure ◽  
State Structure ◽  
Functional Theory ◽  
Oscillation Effect ◽  
Ground State Structures

Geometric structure of Osn(n=2-10) clusters are optimized by using Density functional theory (DFT) in DMOL3 package. For the ground-state structure, relative stability are analyzed. The results show that: the ground-state structures of the cluster are plane structure when n=2-4, but the ground-state structures are stereostructure when n≥5. There exhibits the odd-even oscillation effect in stability and Os8cluster has the highest stability.

Geometric structures and electronic properties of the Bi2X2Y (X, Y = O, S, Se, and Te) ternary compound family: a systematic DFT study

2018 ◽  
Vol 6 (48) ◽  
pp. 13241-13249 ◽  
Author(s):  
Xiaoyu Ma ◽  
Dahu Chang ◽  
Chunxiang Zhao ◽  
Rui Li ◽  
Xiaoyu Huang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Ternary Compound ◽  
Geometric Structure ◽  
First Principles ◽  
Density Functional ◽  
Dft Study ◽  
Geometric Structures ◽  
Functional Theory

The geometric structure and electronic properties of Bi2X2Y (X, Y = O, S, Se, and Te) ternary compound have been studied by means of first-principles density functional theory.

A DFT Study of Geometric Structure and Stability of Iron-Silicon Clusters

2014 ◽  
Vol 1048 ◽  
pp. 369-372
Author(s):  
Shuai Qin Yu ◽  
Hong Nan Ye
Keyword(s):  
Density Functional Theory ◽  
Geometric Structure ◽  
Density Functional ◽  
Energy Gap ◽  
Surface Site ◽  
Silicon Clusters ◽  
Lumo Energy ◽  
Functional Theory ◽  
The Stability ◽  
Homo Lumo

Geometric structures of Fe6-xSix(x=1-5) clusters have been systematically studied at the BPW91 level by density-functional theory (DFT). Calculated results show that the Fe atoms of the lowest-energy structures of Fe6-xSix clusters tend to go together, and Si atoms tend to occupy surface site bonding with iron atoms as many as possible. Further, we analyze the stability of the lowest-energy structures of Fe6-xSix clusters, and the corresponding results of the HOMO, LUMO as well as the HOMO-LUMO energy gap show that the Fe5Si and Fe4Si2 clusters have special stability.

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