Theoretical study of the electronic structures and absorption spectra of tetracyanoplatinate(2-) and dithallium tetracyanoplatinate(2-) based on density functional theory including relativistic effects

1989 ◽  
Vol 111 (15) ◽  
pp. 5631-5635 ◽  
Author(s):  
Tom Ziegler ◽  
Jeffrey K. Nagle ◽  
Jaap G. Snijders ◽  
Evert J. Baerends
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Relativistic Effects ◽  
Functional Theory

Reactivity of the free and (5,5)-carbon nanotube-supported AuPt bimetallic clusters towards O2 activation: a theoretical study

2015 ◽  
Vol 17 (5) ◽  
pp. 3659-3672 ◽  
Author(s):  
Fazel Shojaei ◽  
Masoumeh Mousavi ◽  
Fariba Nazari ◽  
Francesc Illas
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Bimetallic Clusters ◽  
Functional Theory ◽  
O2 Activation

Density functional theory (DFT)-based calculations were carried out to predict the geometry, energy and electronic structures of the small bimetallic AumPtn (2 ≤ m + n ≤ 4) clusters deposited on a single-wall (5,5)-carbon nanotube (CNT).

Theoretical study on nanostructural modifications of the Si(111) surface

2019 ◽  
Vol 18 (01) ◽  
pp. 1950005
Author(s):  
Yue-Hang Dong ◽  
Xiao-Hui Liu ◽  
Wan-Sheng Su ◽  
Li-Zhen Zhao ◽  
Qing-Jun Zang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Optical Absorption ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Surface Modifications ◽  
Thermal Stabilities ◽  
Functional Theory

Modified Si(111) surface with designed nanostructural modifications including grown pits, nanobars and nanoislands as well as deposited hill-, diamond- and cage-like nanoclusters were studied using density-functional theory (DFT) calculations. The thermal stabilities, electronic structures and optical properties of these various nanostructural modifications of the Si(111) surface were calculated and discussed. The results indicate that the optical absorption of the modified Si(111) surface can be enhanced by these surface modifications especially when depositing diamond-like nanoclusters on the surface.

A theoretical study of hybrid lead iodide perovskite homologous semiconductors with 0D, 1D, 2D and 3D structures

2017 ◽  
Vol 5 (32) ◽  
pp. 16786-16795 ◽  
Author(s):  
Jingyu Qian ◽  
Qing Guo ◽  
Leijing Liu ◽  
Bin Xu ◽  
Wenjing Tian
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electrical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Lead Iodide ◽  
Functional Theory ◽  
3D Structures ◽  
2D And 3D

The electrical properties, optical properties and stabilities of hybrid lead iodide perovskite homologous semiconductors with 0D, 1D, 2D and 3D structures have been investigated based on their electronic structures calculated by density functional theory (DFT).

Defect-free and Defective Surfaces of the Pyrochlore Oxide La2Zr2O7: A Theoretical Study

2011 ◽  
Vol 1370 ◽  
Author(s):  
Yves A. Mantz
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Perfect Crystal ◽  
Free Energies ◽  
Functional Theory ◽  
Lanthanum Zirconate ◽  
Pyrochlore Oxide

ABSTRACTIn this work, the low index faces of lanthanum zirconate (La2Zr2O7, LZ) are studied at the level of density-functional theory, representing the first theoretical attempt to characterize the surfaces of a pyrochlore oxide. All possible surface terminations formed by cleaving a perfect crystal are considered, as well as selected defective surfaces. After deriving the expression for the free energy of an LZ surface, surface free energies are computed. The most stable surface terminations are identified, their geometric and electronic structures discussed, and a motivation provided for calculating ratios of certain surface free energies more accurately for comparison to experimental results that will be obtained.

scholarly journals Atoms in Highly Symmetric Environments: H in Rhodium and Cobalt Cages, H in an Octahedral Hole in MgO, and Metal Atoms Ca-Zn in C20 Fullerenes

Symmetry ◽  
2021 ◽  
Vol 13 (7) ◽  
pp. 1281
Author(s):  
Zikri Altun ◽  
Erdi Ata Bleda ◽  
Carl Trindle
Keyword(s):  
Density Functional Theory ◽  
Quantum Theory ◽  
Coordination Number ◽  
Electronic Structures ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Atoms ◽  
Tetragonal Pyramidal ◽  
Non Covalent Interactions ◽  
Covalent Interactions

An atom trapped in a crystal vacancy, a metal cage, or a fullerene might have many immediate neighbors. Then, the familiar concept of valency or even coordination number seems inadequate to describe the environment of that atom. This difficulty in terminology is illustrated here by four systems: H atoms in tetragonal-pyramidal rhodium cages, H atom in an octahedral cobalt cage, H atom in a MgO octahedral hole, and metal atoms in C20 fullerenes. Density functional theory defines structure and energetics for the systems. Interactions of the atom with its container are characterized by the quantum theory of atoms in molecules (QTAIM) and the theory of non-covalent interactions (NCI). We establish that H atoms in H2Rh13(CO)243− trianion cannot be considered pentavalent, H atom in HCo6(CO)151− anion cannot be considered hexavalent, and H atom in MgO cannot be considered hexavalent. Instead, one should consider the H atom to be set in an environmental field defined by its 5, 6, and 6 neighbors; with interactions described by QTAIM. This point is further illustrated by the electronic structures and QTAIM parameters of M@C20, M=Ca to Zn. The analysis describes the systematic deformation and restoration of the symmetric fullerene in that series.

scholarly journals Na-ion diffusion in a NASICON-type solid electrolyte: a density functional study

2016 ◽  
Vol 18 (39) ◽  
pp. 27226-27231 ◽  
Author(s):  
Kieu My Bui ◽  
Van An Dinh ◽  
Susumu Okada ◽  
Takahisa Ohno
Keyword(s):  
Density Functional Theory ◽  
Solid Electrolyte ◽  
Electronic Structures ◽  
Density Functional ◽  
Diffusion Mechanism ◽  
Functional Study ◽  
Ion Diffusion ◽  
Functional Theory ◽  
Density Functional Study ◽  
Nasicon Type

Based on density functional theory, we have systematically studied the crystal and electronic structures, and the diffusion mechanism of the NASICON-type solid electrolyte Na3Zr2Si2PO12.

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