scholarly journals Oligomeric approach to 2D materials modeling

2021 ◽  
Vol 15 (29) ◽  
pp. 1e-19e
Author(s):  
Serguei Fomine ◽  
Wilmer Esteban Vallejo Narváez ◽  
César Gabriel Vera de la Garza ◽  
Luis Daniel Solís Rodríguez
Keyword(s):  
Conjugated Polymers ◽  
Electronic Properties ◽  
Ground State ◽  
2D Materials ◽  
2D Systems ◽  
Electron Affinities ◽  
Materials Modeling ◽  
Reorganization Energies ◽  
Graphene Nanoflake ◽  
Spin Ground State

Oligomeric approach has been originally developed to study electronic properties of conjugated polymers. This approach allows to access electronic properties of 1D systems otherwise difficult to calculate. We successfully extended this method to study electronic properties of 2D materials. In this review we summarize our recent work in this area. It has been established that large graphene nanoflake possess multiconfigurational singlet or even high spin ground state. Doping of 2D systems has also been explored and it has been demonstrated that doping allows to tune their electronic properties, including ionization potentials, electron affinities, reorganization energies and the very nature of the ground state. The electronic properties of novel 2D allotropies of carbon, phosphorus, germanium and silicon have been studied as well as their complexes with Li. Heterostructures, of different 2D allotropies are readily formed. This is an alternative method for tuning of their electronic properties.

scholarly journals Theoretical Study for Potential Energy Curves, Dissociation Energy and Molecular Properties for (LiH, H2, HF) Molecules

2015 ◽  
Vol 59 ◽  
pp. 137-146
Author(s):  
Adil Nameh Ayaash
Keyword(s):  
Binding Energy ◽  
Potential Energy ◽  
Electronic Properties ◽  
Ground State ◽  
Theoretical Study ◽  
Potential Energy Curves ◽  
Spectroscopic Constants ◽  
Electron Affinities ◽  
Dissociation Energies ◽  
Gaussian Program

A theoretical study has been carried out of calculating dissociation energies and potential energy curves (Deng-Fan potential and Varshni potential) and molecular parameters of of ground state of diatomic molecules (LiH, H2, HF). Dissociation energies and potential energy curves depended on spectroscopic constants (ωe, ωexe, re, α, μ, β ,) and our results has been compared with experimental results. Molecular and electronic properties as εHOMO, εLUMO, ionization potentials (IP), electron affinities (EA) and binding energy was performed by using B3P86/6-311++g** method and Gaussian program 03, the results is well in a agreement with that of other researchers.

Electronic structure of graphene nanoribbons doped with nitrogen atoms: a theoretical insight

2015 ◽  
Vol 17 (16) ◽  
pp. 10608-10614 ◽  
Author(s):  
A. E. Torres ◽  
S. Fomine
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Graphene Nanoribbons ◽  
Ionization Potentials ◽  
Electron Affinities ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Reorganization Energies ◽  
Theoretical Insight

Nitrogen doped graphene nanoribbons have multiconfigurational ground state. Doping affects cationic, not anionic states. Restricted methods underestimate ionization potentials, overestimate electron affinities, produce large errors for reorganization energies.

STRUCTURE, STABILITY, AND ELECTRONIC PROPERTIES OF LARGE FULLERENES

1993 ◽  
Vol 07 (26) ◽  
pp. 4305-4329 ◽  
Author(s):  
C.Z. WANG ◽  
B.L. ZHANG ◽  
K.M. HO ◽  
X.Q. WANG
Keyword(s):  
Total Energy ◽  
Electronic Properties ◽  
Ground State ◽  
Relative Stability ◽  
Chemical Reactivity ◽  
Structure Stability ◽  
Quantum Mechanical ◽  
Efficient Scheme ◽  
Ground State Structures ◽  
Fullerene Clusters

The recent development in understanding the structures, relative stability, and electronic properties of large fullerenes is reviewed. We describe an efficient scheme to generate the ground-state networks for fullerene clusters. Combining this scheme with quantum-mechanical total-energy calculations, the ground-state structures of fullerenes ranging from C 20 to C 100 have been studied. Fullerenes of sizes 60, 70, and 84 are found to be energetically more stable than their neighbors. In addition to the energies, the fragmentation stability and the chemical reactivity of the clusters are shown to be important in determining the abundance of fullerene isomers.

Application of multireference linearized coupled-cluster theory to atomic and molecular systems

2018 ◽  
Vol 17 (02) ◽  
pp. 1850016 ◽  
Author(s):  
Jiang Yi ◽  
Feiwu Chen
Keyword(s):  
Ground State ◽  
Basis Sets ◽  
Coupled Cluster ◽  
Vibration Frequencies ◽  
Electron Affinities ◽  
Proton Affinities ◽  
Coupled Cluster Theory ◽  
Molecular Systems ◽  
Ground State Energies ◽  
Second Order Perturbation Theory

Applications of the multireference linearized coupled-cluster single-doubles (MRLCCSD) to atomic and molecular systems have been carried out. MRLCCSD is exploited to calculate the ground-state energies of HF, H2O, NH3, CH4, N2, BF, and C2with basis sets, cc-pVDZ, cc-pVTZ and cc-pVQZ. The equilibrium bond lengths and vibration frequencies of HF, HCl, Li2, LiH, LiF, LiBr, BH, and AlF are computed with MRLCCSD and compared with the experimental data. The electron affinities of F and CH as well as the proton affinities of H2O and NH3are also calculated with MRLCCSD. These results are compared with the results produced with second-order perturbation theory, linearized coupled-cluster doubles (LCCD), coupled-cluster doubles (CCD), coupled-cluster singles and doubles (CCSD), CCSD with perturbative triples correction (CCSD(T)). It is shown that all results obtained with MRLCCSD are reliable and accurate.

scholarly journals Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using Complementary DFT and Machine Learning Approaches

2018 ◽  
Vol 2 (1) ◽  
pp. 1800128 ◽  
Author(s):  
Sherif Abdulkader Tawfik ◽  
Olexandr Isayev ◽  
Catherine Stampfl ◽  
Joe Shapter ◽  
David A. Winkler ◽  
...  
Keyword(s):  
Machine Learning ◽  
Electronic Properties ◽  
2D Materials ◽  
Learning Approaches ◽  
Structural And Electronic Properties ◽  
Efficient Prediction

scholarly journals Analysis of the structural and electronic properties of 1-(5-Hydroxymethyl - 4 –[ 5 – (5-oxo-5-piperidin-1-yl-penta- 1,3dienyl)-benzo[1,3]dioxol-2-yl] -tetrahydro-furan-2-yl)-5- methyl-1H-pyrimidine-2,4dione molecule

2018 ◽  
Vol 33 (1) ◽  
pp. 71
Author(s):  
Ali Hashem Essa ◽  
A. F. Jalbout
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Molecular Orbital Calculations ◽  
Active Molecule ◽  
Dft Methods ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Semi Empirical

The structural and electronic properties of 1-(5-Hydroxymethyl - 4 –[ 5 – (5-oxo-5-piperidin- 1 -yl-penta- 1,3 -dienyl)-benzo [1,3] dioxol- 2 -yl]- tetrahydro -furan-2 -yl)-5-methy l-1Hpyrimidine-2,4dione (AHE) molecule have been investigated theoretically by performing density functional theory (DFT), and semi empirical molecular orbital calculations. The geometry of the molecule is optimized at the level of Austin Model 1 (AM1), and the electronic properties and relative energies of the molecules have been calculated by density functional theory in the ground state. The resultant dipole moment of the AHE molecule is about 2.6 and 2.3 Debyes by AM1 and DFT methods respectively, This property of AHE makes it an active molecule with its environment, that is AHE molecule may interacts with its environment strongly in solution.

FIRST-PRINCIPLES STUDY OF STRUCTURES AND ELECTRONIC PROPERTIES FOR NITRIDE-DOPED ALUMINUM CLUSTERS

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2380-2385 ◽  
Author(s):  
BAOLIN WANG ◽  
DALING SHI ◽  
XIAOSHUANG CHEN ◽  
GUANGHOU WANG ◽  
JIJUN ZHAO
Keyword(s):  
Genetic Algorithm ◽  
Electronic Properties ◽  
Atomic Structure ◽  
Ground State ◽  
First Principles ◽  
Cluster Size ◽  
Aluminum Clusters ◽  
Structural And Electronic Properties ◽  
Ground State Structures ◽  
Homo Lumo

By using Gaussian98 package at BPW91 6-31g(d,p) level combined a genetic algorithm (GA) simulation, we have studied the lowest energy structural and electronic properties of the Al n N ( n =2-13) clusters. The ground-state structures, the charge transfers from Al to N site, HOMO-LUMO gap and the covalent, ionic and metallic nature with cluster size and atomic structure are investigated. Al 7 N , Al 9 N and Al 12 N cluster is found particularly stable among the Al n N clusters.

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