THEORETICAL STUDY OF STRUCTURAL GEOMETRY AND ELECTRONIC PROPERTIES OF MAGNESIUM DIBORETH (MgB2)

The present work made a molecular theoretical study of the structural and electronic properties of the geometric isomers of magnesium diboride (MgB2). The systems have specific characteristics and are very promising for technological applications, such as magnetic resonance imaging devices, motors, and generators. The same is still used in the industries of electronic devices, floating trains (MAGLEV), electricity and Biomagnetism. The results show that the geometric isomer with the lowest energy value is the cyclic species, which is the most stable. The formation enthalpies found were 205.38 Kcal mol-1 and 45.66 Kcal mol-1 for MgB2-cyclic and for B-Mg-B respectively. By means of the analysis Frontier Molecular Orbital it was possible to identify the shape of the HOMO - LUMO orbitals and how they contribute to the ligand and anti-ligand bands and thus to the superconducting properties of the compound. Finally, the NBO analysis confirmed that the most stable geometric isomer is MgB2-cyclic, presenting more interactions between donor or receptor orbitals.

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Theoretical study, NBO analysis, HOMO/LUMO and first static hyperpolarizability for structural prediction of new ligands 1X-tri-R-σ3λ3-phosphacyclohexadienyl anion using DFT calculations

Журнал структурной химии ◽

10.26902/jsc_id52151 ◽

2020 ◽

Vol 61 (2) ◽

Keyword(s):

Dft Calculations ◽

Theoretical Study ◽

Nbo Analysis ◽

Structural Prediction ◽

Homo Lumo

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Unprecedented partial paddlewheel dirhodium methyl isocyanide compounds with unusual structural and electronic properties: a comprehensive experimental and theoretical study

Chemical Science ◽

10.1039/c3sc51641e ◽

2013 ◽

Vol 4 (12) ◽

pp. 4470 ◽

Cited By ~ 6

Author(s):

Zhanyong Li ◽

Helen T. Chifotides ◽

Kim R. Dunbar

Keyword(s):

Electronic Properties ◽

Theoretical Study ◽

Structural And Electronic Properties ◽

Methyl Isocyanide

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Experimental and theoretical study on structural and electronic properties of LaPO4:Ln3+ (Ln = Sm, Gd and Tb)

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2015.01.209 ◽

2015 ◽

Vol 632 ◽

pp. 269-273 ◽

Cited By ~ 6

Author(s):

Xiaoyan Wang ◽

Xin Wang ◽

Xudong Zheng ◽

Luo Zhang

Keyword(s):

Electronic Properties ◽

Theoretical Study ◽

Structural And Electronic Properties

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A theoretical study of structural and electronic properties of pentacene/Al(100) interface

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2012.06.008 ◽

2012 ◽

Vol 38 ◽

pp. 334-341 ◽

Cited By ~ 10

Author(s):

G. Saranya ◽

Shiny Nair ◽

V. Natarajan ◽

P. Kolandaivel ◽

K. Senthilkumar

Keyword(s):

Electronic Properties ◽

Theoretical Study ◽

Structural And Electronic Properties

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Effects of Aromatic Thiol Capping Agents on the Structural and Electronic Properties of CdnTen (n = 6,8 and 9) Quantum Dots

Frontiers in Materials ◽

10.3389/fmats.2021.755332 ◽

2021 ◽

Vol 8 ◽

Author(s):

Muhammad Imran ◽

Muhammad Jawwad Saif ◽

Tahir Farooq ◽

Javed Iqbal

Keyword(s):

Quantum Dots ◽

Electronic Properties ◽

Absorption Spectra ◽

Capping Agents ◽

Aromatic Thiol ◽

Td Dft ◽

Structural And Electronic Properties ◽

Aromatic Thiols ◽

Capping Ligands ◽

Homo Lumo

Thiols are efficient capping agents used for the synthesis of semiconductor and metal nanoparticles. Commonly, long-chain thiols are used as passivating agents to provide stabilization to nanoparticles. Theoretical methods rarely reported aromatic thiol ligands’ effects on small-sized CdTe quantum dots’ structural and electronic properties. We have studied and compared the structural and electronic properties of (i) bare and (ii) aromatic thiols (thiophenol, 4-methoxybenzenethiol, 4-mercaptobenzonitrile, and 4-mercaptobenzoic acid) capped CdnTen quantum dots (QDs). Aromatic thiols are used as thiol-radical because of the higher tendency of thiol-radicals to bind with Cd atoms. This work provides an understanding of how the capping agents affect specific properties. The results show that all aromatic thiol-radical ligands caused significant structural distortion in the geometries. The aromatic thiol-radical ligands stabilize LUMOs, stabilize or destabilize HOMOs, and decrease HOMO-LUMO gaps for all the capped QDs. The stabilization of LUMOs is more pronounced than the destabilization of HOMOs. We also studied the effect of solvent on structural and electronic properties. TD-DFT calculations were performed to calculate the absorption spectra of bare and capped QDs, and all the capping ligands resulted in the redshift of absorption spectra.

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

International Journal of Modern Physics B ◽

10.1142/s0217979205031018 ◽

2005 ◽

Vol 19 (15n17) ◽

pp. 2380-2385 ◽

Cited By ~ 3

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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