First-principles insights on tuning band structure and transport property of GaN nanotube

Chandiramouli, R.

doi:10.1007/s11224-014-0498-z

Cited by 12 publications

(2 citation statements)

References 36 publications

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“…Next, Chandiramouli [102] reported the results of the DFT calculations of the band structure and transport properties of GaN. The energies of pure GaN NT and of indium-and aluminum-substituted GaN NT were calculated to be 3.4 eV.…”

Section: Issuementioning

confidence: 99%

Interplay of thermochemistry and Structural Chemistry, the journal (Volume 26, 2015, Issues 1–2) and the discipline

2016

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The contents of issues 1 and 2 of Structural Chemistry from the calendar year 2015 are summarized in the present review. A brief thermochemical commentary and possible guidelines for future research are added to the summary of each paper. Abbreviations AdNDP Adaptive natural density partitioning AIM Atoms in molecules BNNT Boron nitride nanotube CBS Complete basis set DFT Density functional theory HF Hartree-Fock GIAO Gauge-independent atomic orbital HOMO Highest occupied molecular orbital LMO-EDA Localized molecular orbital energy decomposition analysis LUMO Lowest unoccupied molecular orbital MD Molecular dynamics MP2 Second-order Møller-Plesset perturbation NBO Natural bond orbital NMR Nuclear magnetic resonance NT Nanotube ONIOM Our own N-layered integrated molecular orbital and molecular mechanics PCM Polarized continuum model QM/MM Quantum mechanics molecular mechanics QSAR Quantitative structure activity relationship QTAIM Quantum theory of atoms in molecules SAC-CI Symmetry-adapted cluster configuration interaction SAPT Symmetry-adapted perturbation theory SW Stone-Wales TD Time-dependent

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Section: Issuementioning

confidence: 99%

Interplay of thermochemistry and Structural Chemistry, the journal (Volume 26, 2015, Issues 1–2) and the discipline

2016

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“…Due to the environmental pollution, effective and inexpensive systems such as novel nanomaterial are used for detection and absorption of toxic and dangerous compounds from environmental system. The novel nanomaterial, which is made from third and fifth elements of the periodic table, attracted the attention of many scientists for this means [7][8][9][10][11][12][13][14][15][16][17][18]. One of them is gallium nitride nanotube.…”

Section: Introductionmentioning

confidence: 99%

The AIM, RDG, NBO, Quantum and Structural Study of Adsorption of Phosgene Gas on the Surface of Pristine and Al, P Doped Ga12N12 Nano Cluster: A DFT Method

Hosseini

Rezaei–Sameti

2019

Chem. Methodol.

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The main objective of this work is to study the sensivity of pristine, Al, P and Al & P doped Ga12N12 to adsorb phosgene (COCl2) molecule. The interaction of COCl2 from O, C and Cl sites on the surface of Ga12N12 is investigated by applying the density functional theory (DFT) at the cam-B3LYP/6-31G(d) level of theory. The geometrical and electrical structures, quantum descriptive, thermodynamic parameters, solvent effect, atom in molecule theory (AIM), natural bond orbital (NBO), and the reduced density gradient (RDG) are calculated at the above level of theory. The calculated results indicate that the adsorption of COCl2 on the surface of pristine and Al, P and Al & P doped Ga12N12 is exothermic, as well as Al-doped Ga12N12 is more favorable than P and Al & P doped. The recovery time results for adsorption of COCl2 from O site on the surface of Ga12N12, Al-Ga11N12, Ga12N11P and Al-Ga11N11P are 0.103, 4.69×10 -7 , 3.81×10 -12 and 4.31×10 -7 respectively. As a result, these nanoclusters can be used as sensor devices toward COCl2 molecule. The deformation energy results reveal that the structural change of Ga12N12 and COCl2 at all adsorption states are not significant. The AIM, RDG and NBO results demonstrate that the intermolecular interaction from O site of COCl2 on the surface of pristine, Al, P and Al & P doped Ga12N12 is stronger than C and Cl atoms sites of COCl2 as it is an electrostatic attractive type.

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Electronic Transport Properties of XO (X = Fe, Cu, Eu, Mg) Monowire-Based Molecular Device: A First-Principles Investigation

Sankar

2024

Handbook of Emerging Materials for Semiconductor Industry

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First-principles insights on tuning band structure and transport property of GaN nanotube

Cited by 12 publications

References 36 publications

Interplay of thermochemistry and Structural Chemistry, the journal (Volume 26, 2015, Issues 1–2) and the discipline

Interplay of thermochemistry and Structural Chemistry, the journal (Volume 26, 2015, Issues 1–2) and the discipline

The AIM, RDG, NBO, Quantum and Structural Study of Adsorption of Phosgene Gas on the Surface of Pristine and Al, P Doped Ga12N12 Nano Cluster: A DFT Method

Electronic Transport Properties of XO (X = Fe, Cu, Eu, Mg) Monowire-Based Molecular Device: A First-Principles Investigation

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