Physical and Chemical Properties of Unsupported (MO2)n Clusters for M = Ti, Zr, or Ce and n = 1–15: A Density Functional Theory Study Combined with the Tree-Growth Scheme and Euclidean Similarity Distance Algorithm

2018 ◽  
Vol 122 (48) ◽  
pp. 27702-27712 ◽  
Author(s):  
Larissa Zibordi-Besse ◽  
Yohanna Seminovski ◽  
Israel Rosalino ◽  
Diego Guedes-Sobrinho ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional Theory ◽  
Tree Growth ◽  
Density Functional ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Physical And Chemical ◽  
Similarity Distance ◽  
And Chemical Properties

Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TMn systems for n = 2–15): a density functional theory investigation

2017 ◽  
Vol 19 (23) ◽  
pp. 15484-15502 ◽  
Author(s):  
Anderson S. Chaves ◽  
Maurício J. Piotrowski ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Metal Clusters ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Transition Metal Clusters ◽  
Functional Theory ◽  
Physical And Chemical ◽  
And Chemical Properties

Subnanometric transition-metal (TM) clusters have attracted great attention due to their unexpected physical and chemical properties, leastwise compared to their bulk counterparts.

scholarly journals Physical and chemical properties of Cu(i) compounds with O and/or H

2017 ◽  
Vol 46 (2) ◽  
pp. 529-538 ◽  
Author(s):  
Yunguo Li ◽  
Pavel A. Korzhavyi
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Ab Initio ◽  
Chemical Bonding ◽  
Density Functional ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Functional Theory ◽  
Physical And Chemical ◽  
And Chemical Properties

The electronic structure and chemical bonding of Cu(i) compounds with O and/or H are investigated using ab initio calculations based on density functional theory.

scholarly journals AVALIAÇÃO DA ESTRUTURA ELETRÔNICA DA FASE MONOCLINICA DO ÓXIDO DE NIÓBIO COM BASE NO USO DE DIFERENTES FUNCIONAIS DE DENSIDADE

Química Nova ◽  
2021 ◽  
Author(s):  
Kamila Ody ◽  
João Jesus ◽  
Carlos Cava ◽  
Anderson Albuquerque ◽  
Ary Maia ◽  
...  
Keyword(s):  
Density Functional ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Density Functionals ◽  
Monoclinic Structure ◽  
Functional Theory ◽  
Periodic Models ◽  
Physical And Chemical ◽  
And Chemical Properties

ASSESSMENT OF THE ELECTRONIC STRUCTURE OF THE MONOCLINIC PHASE OF NIOBIUM OXIDE BASED ON THE USE OF DIFFERENT DENSITY FUNCTIONALS. Niobium oxides, Nb2O5, are considered semiconductor materials with very attractive physical and chemical properties for applications in many areas, such as catalysis, sensors, medical, aerospace, etc. Especially, the characterization of Nb2O5-based nanostructures with monoclinic structure has received much attention in recent years. However, despite the great importance of this system, some of its fundamentals properties are still not fully understood. Hence, this work aims to apply the theoretical methodologies through Density Functional Theory (DFT) calculations in periodic models based on the use of different density functionals (like B1WC, B3PW, B3LYP, PBE0, PBESOL0, SOGGAXC, and WC1LYP) to investigate the physical and chemical properties of the monoclinic structure of Nb2O5. The band structures, energy bandgap, density of state, and vibrational properties, as well as order-disorder effects on the monoclinic structure of Nb2O5 are investigated in this study. Our theoretical results show a better agreement with experimental data for the B3LYP functional and hence lead to new perspectives on the deeper physicochemical understanding of the monoclinic Nb2O5. From these computational tools, it is possible to unravel the relations between structure and properties, which may contribute to the future development of new devices and applications based on these materials.

ZnO/ZnS (hetero)structures: ab initio investigations of polytypic behavior of mixed ZnO and ZnS compounds

2018 ◽  
Vol 74 (6) ◽  
pp. 628-642 ◽  
Author(s):  
Dejan Zagorac ◽  
Jelena Zagorac ◽  
J. Christian Schön ◽  
Nemanja Stojanović ◽  
Branko Matović
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Local Density ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Density Approximation ◽  
New Materials ◽  
Functional Theory ◽  
Physical And Chemical ◽  
And Chemical Properties

The range of feasible ZnO/ZnS polytypes has been explored, predicting alternative structural arrangements compared with previously suggested or observed structural forms of ZnO/ZnS compounds, including bulk crystal structures, various nanostructures, heterostructures and heterojunctions. All calculations were performed ab initio using density functional theory–local density approximation and hybrid Heyd–Scuseria–Ernzerhof functionals. Specifically, pure ZnO and ZnS compounds and mixed ZnO1–x S x compounds (x = 0.20, 0.25, 0.33, 0.50, 0.60, 0.66 and 0.75) are investigated and a multitude of possible stable polytypes for ZnO/ZnS compounds creating new possibilities for synthesis of new materials with improved physical and chemical properties are identified.

Boron-doped coronenes with high redox potential for organic positive electrodes in lithium-ion batteries: a first-principles density functional theory modeling study

2018 ◽  
Vol 6 (21) ◽  
pp. 10111-10120 ◽  
Author(s):  
Yuntong Zhu ◽  
Ki Chul Kim ◽  
Seung Soon Jang
Keyword(s):  
Lithium Ion Batteries ◽  
Density Functional ◽  
Electrode Materials ◽  
Chemical Properties ◽  
Lithium Ion ◽  
Functional Theory ◽  
Positive Electrodes ◽  
Boron Doped ◽  
Physical And Chemical ◽  
And Chemical Properties

Boron-doped coronenes are attractive as promising positive electrode materials for lithium-ion batteries due to the unique physical and chemical properties of coronene.

scholarly journals Synthesis, physical properties, and chemistry of donor–acceptor-substituted pentacenes

2017 ◽  
Vol 95 (3) ◽  
pp. 303-314 ◽  
Author(s):  
Dan Lehnherr ◽  
Matthias Adam ◽  
Adrian H. Murray ◽  
Robert McDonald ◽  
Frank Hampel ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Cycloaddition Reaction ◽  
Chemical Properties ◽  
Functional Theory ◽  
X Ray ◽  
Donor Acceptor ◽  
Insight Into ◽  
And Chemical Properties

Pentacenes bearing electron-donating and (or) -withdrawing groups, namely methoxy-, dialkylamino-, and nitroaryl moieties, are synthesized to afford polarized pentacenes. The optical, electrochemical, and chemical properties of these derivatives are explored. The cycloaddition reaction of selected derivatives with tetracyanoethylene (TCNE) is explored, and the experimental results are rationalized on the basis calculations using density functional theory (DFT). X-ray crystallographic data provides insight into the molecular structure and intermolecular interactions present in the solid state.

scholarly journals Synthesis and Theoretical Calculations of 2-(p-Tolyl)-2,3-Dihydro-1H-Perimidine using Density Functional Theory

2021 ◽  
Vol 18 (1) ◽  
pp. 75-85
Author(s):  
Vishnu A. Adole ◽  
Ganesh B. Yelmame
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Gap ◽  
Theoretical Calculations ◽  
Chemical Properties ◽  
Dft Method ◽  
Ring Closure ◽  
Functional Theory ◽  
Spectral Techniques ◽  
And Chemical Properties

In the present study, 2-(p-tolyl)-2,3-dihydro-1H-perimidine (TDHP) is synthesized from 1,8-naphthalenediamine and 4-methylbenzaldehyde by embedding a one-carbon unit between the nitrogen followed by ring closure using green chemistry approach. 1H NMR and 13C NMR spectral techniques were used to validate the structure of the TDHP. The synthesized perimidine TDHP is studied using density functional theory (DFT) to provide valuable insights into structural, chemical, and thermochemical study.The structural and chemical properties of TDHP were computed using the DFT method on the B3LYP/6-311G(d,p) basis package. Bond lengths were predicted from the optimised molecular structure, and the physical and chemical properties of the molecules were inferred as a consequence. The HOMO and LUMO are computed, and quantum chemical parameters are determined using electronic energies. The calculated HOMO-LUMO energy gap is 4.25 eV indicating charge transfer phenomenon within the molecule. The electron density and chemical behaviour of the TDHP was predicted using Mulliken atomic charges and the molecular electrostatic surface potential plot.Amongst all carbon atoms, the C8 carbon as more positive and C27 as more negative carbon atoms. The high global electrophilicity index suggests electrophilic character of the TDHP.The harmonic vibrational frequencies were used to measure total energy, total molar entropy, and molar heat capacity.

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