The NV−....N+ charged pair in Diamond: a Quantum-Mechanical investigation

Physical Chemistry Chemical Physics ◽

10.1039/d1cp02363b ◽

2021 ◽

Author(s):

Anna Maria Ferrari ◽

Khaled E. El-Kelany ◽

Francesco Silvio Gentile ◽

Maddalena D'Amore ◽

Roberto Dovesi

Keyword(s):

Basis Set ◽

Quantum Mechanical ◽

Gaussian Type ◽

B3lyp Functional ◽

Mechanical Investigation ◽

Crystal Code ◽

Charged Pair

The NV−....N+ charged pair in diamond has been investigated by using a Gaussian-type basis set, the B3LYP functional, the supercell scheme and the CRYSTAL code. It turns out that: i)...

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Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties

Physical Chemistry Chemical Physics ◽

10.1039/c9cp03185e ◽

2019 ◽

Vol 21 (37) ◽

pp. 20939-20950 ◽

Cited By ~ 3

Author(s):

Alexander Platonenko ◽

Francesco Silvio Gentile ◽

Fabien Pascale ◽

Anna Maria Ferrari ◽

Maddalena D’Amore ◽

...

Keyword(s):

Raman Spectra ◽

Ir And Raman Spectra ◽

Basis Set ◽

Quantum Mechanical ◽

Vibrational Properties ◽

Bulk Silicon ◽

Mechanical Investigation ◽

Crystal Code ◽

Substitutional Defects ◽

Ir And Raman

The vibrational Infrared (IR) and Raman spectra of seven substitutional defects in bulk silicon are computed, by using the quantum mechanical CRYSTAL code, the supercell scheme, an all electron Gaussian type basis set and the B3LYP functional.

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N2 positively charged defects in diamond. A quantum mechanical investigation of the structural, electronic, EPR and vibrational properties

Journal of Materials Chemistry C ◽

10.1039/d0tc00301h ◽

2020 ◽

Vol 8 (15) ◽

pp. 5239-5247 ◽

Cited By ~ 1

Author(s):

Giulio Di Palma ◽

Francesco Silvio Gentile ◽

Valentina Lacivita ◽

William C. Mackrodt ◽

Mauro Causà ◽

...

Keyword(s):

Ab Initio ◽

Quantum Mechanical ◽

Vibrational Properties ◽

Quantum Mechanical Calculations ◽

Mechanical Investigation ◽

Crystal Code ◽

Charged Defects ◽

Positively Charged ◽

Vibrational Characterization

Structural, EPR and vibrational characterization of the N2, N+2 and N++2 defects in diamond from ab initio quantum-mechanical calculations with the CRYSTAL code.

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The A-center defect in diamond: quantum mechanical characterization through the infrared spectrum

Physical Chemistry Chemical Physics ◽

10.1039/c7cp00093f ◽

2017 ◽

Vol 19 (22) ◽

pp. 14478-14485 ◽

Cited By ~ 12

Author(s):

Simone Salustro ◽

Giuseppe Sansone ◽

Claudio M. Zicovich-Wilson ◽

Yves Noël ◽

Lorenzo Maschio ◽

...

Keyword(s):

Infrared Spectrum ◽

Mechanical Characterization ◽

Basis Set ◽

Quantum Mechanical ◽

Gaussian Type ◽

Hybrid Functionals

The A-center in diamond, which consists of two nitrogen atoms substituting two neighboring carbon atoms, has been investigated at the quantum mechanical level using an all-electron Gaussian type basis set, hybrid functionals and the periodic supercell approach.

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Quantum Mechanical Investigation of Geometrical Structure and Dynamic Behavior of h-BNNT (9,9-5) and h-AlNNT (9,9-5)Single-Walled Nanotubes: NBO Analysis

Letters in Organic Chemistry ◽

10.2174/1570178615666181022152818 ◽

2019 ◽

Vol 16 (9) ◽

pp. 705-717

Author(s):

Mehrnoosh Khaleghian ◽

Fatemeh Azarakhshi

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Structural Parameters ◽

Energy Levels ◽

Nbo Analysis ◽

Electronic Energy ◽

Boron Nitride Nanotubes ◽

Basis Set ◽

B3lyp Method ◽

Mechanical Investigation

In the present research, B45H36N45 Born Nitride (9,9) nanotube (BNNT) and Al45H36N45 Aluminum nitride (9,9) nanotube (AlNNT) have been studied, both having the same length of 5 angstroms. The main reason for choosing boron nitride nanotubes is their interesting properties compared with carbon nanotubes. For example, resistance to oxidation at high temperatures, chemical and thermal stability higher rather than carbon nanotubes and conductivity in these nanotubes, unlike carbon nanotubes, does not depend on the type of nanotube chirality. The method used in this study is the density functional theory (DFT) at Becke3, Lee-Yang-Parr (B3LYP) method and 6-31G* basis set for all the calculations. At first, the samples were simulated and then the optimized structure was obtained using Gaussian 09 software. The structural parameters of each nanotube were determined in 5 layers. Frequency calculations in order to extract the thermodynamic parameters and natural bond orbital (NBO) calculations have been performed to evaluate the electron density and electrostatic environment of different layers, energy levels and related parameters, such as ionization energy and electronic energy, bond gap energy and the share of hybrid orbitals of different layers.

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