68 research outputs found
Interaction of NH gas on -MoO nanostructures a DFT investigation
The structural stability, electronic properties and NH adsorption
properties of pristine, Ti, Zr and F substituted -MoO
nanostructures are successfully studied using density functional theory with
B3LYP/LanL2DZ basis set. The structural stability of -MoO
nanostructures is discussed in terms of formation energy. The electronic
properties of pristine, Ti, Zr and F incorporated -MoO
nanostructures are discussed in terms of HOMO-LUMO gap, ionization potential
and electron affinity. -MoO nanostructures can be fine-tuned with
suitable substitution impurity to improve the adsorption characteristics of
ammonia, which can be used to detect NH in a mixed environment. The present
work gives an insight into tailoring -MoO nanostructures for NH
detection.Comment: 16 pages, 20 figures, 2 table
Sensing behavior of acetone vapors on TiO nanostructures --- application of density functional theory
The electronic properties of TiO nanostructure are explored using density
functional theory. The adsorption properties of acetone on TiO
nanostructure are studied in terms of adsorption energy, average energy gap
variation and Mulliken charge transfer. The density of states spectrum and the
band structure clearly reveals the adsorption of acetone on TiO
nanostructures. The variation in the energy gap and changes in the density of
charge are observed upon adsorption of acetone on n-type TiO base material.
The results of DOS spectrum reveal that the transfer of electrons takes place
between acetone vapor and TiO base material. The findings show that the
adsorption property of acetone is more favorable on TiO nanostructure.
Suitable adsorption sites of acetone on TiO nanostructure are identified at
atomistic level. From the results, it is confirmed that TiO nanostructure
can be efficiently utilized as a sensing element for the detection of acetone
vapor in a mixed environment.Comment: 13 pages, 14 figures, 3 table
Nitrogen dioxide and ammonia gas molecules interaction studies on phosphorene nanosheet --- a DFT investigation
The adsorption behaviour of hazardous gas molecules, namely nitrogen dioxide
(NO) and ammonia (NH), on phosphorene nanosheet (PNS) was explored by
means of ab initio technique. To improve the structural solidity of pristine
PNS, we have introduced the passivation of hydrogen and fluorine at the
terminated edge. The structural solidity of both hydrogen and fluorine
passivated PNS is verified in terms of formation energy. The main objective of
this research work is to probe NO and NH gases using PNS as a base
sensing material. The adsorption of various preferential adsorption sites of
these gas molecules is studied in accordance with the average HOMO-LUMO gap
changes, natural-bond-orbital (NBO) charge transfer, HOMO-LUMO gap, and
adsorption energy. Notably, the negative value of adsorption energy is found
upon the adsorption of NO and NH on PNS and it is in the range of
to eV. The findings of the present research work recommend that
the hydrogenated and fluorinated PNS can be effectively used as a chemical
sensor against NO and NH molecules.Comment: 15 pages, 21 figures, 2 table
Density Functional Study on Structural Stability and Electronic Properties of Neutral, Anionic and Cationic MgSe Nanostructures
The realistic neutral, cationic and anionic states of pristine and Cr incorporated MgSe nanostructures
are optimized and simulated successfully with the help of DFT method along with B3LYP/LanL2DZ basis
set. The structural stability of MgSe nanostructures are studied using formation energy, chemical hardness.
Point symmetry, dipole moment and chemical potential of neutral, cationic and anionic states of pristine
and Cr substituted MgSe nanostructures are also studied. The electronic properties such as ionization
potential, electron affinity and HOMO-LUMO gap are determined for pristine and Cr substituted MgSe
nanostructures. The present work gives the insights on the structural stability and electronic properties of
MgSe nanostructure with the incorporation of Cr atoms and the influence of cationic and anionic charge
states on MgSe nanostructures are explored
Investigation on nickel ferrite nanowire device exhibiting negative differential resistance — a first-principles investigation
The electronic property of NiFeO nanowire device is investigated
through nonequilibrium Green's functions (NEGF) in combination with density
functional theory (DFT). The electronic transport properties of NiFeO
nanowire are studied in terms of density of states, transmission spectrum and
characteristics. The density of states gets modified with the applied
bias voltage across NiFeO nanowire device, the density of charge is
observed both in the valence band and in the conduction band on increasing the
bias voltage. The transmission spectrum of NiFeO nanowire device gives
the insights on the transition of electrons at different energy intervals. The
findings of the present work suggest that NiFeO nanowire device can be
used as negative differential resistance (NDR) device and its NDR property can
be tuned with the bias voltage, which may be used in microwave device, memory
devices and in fast switching devices.Comment: 12 pages, 8 figure
Exploring the Structural Stability and Electronic Properties of VS2 Nanostructures – a DFT Study
The structural stability and electronic properties of pristine, hydrogenated and chlorinated VS2
nanostructures were investigated using density functional theory. The optimization of VS2 nanostructures
were carried out successfully with the help of B3LYP/ LanL2DZ basis set. Initially the structural stability
was confirmed using formation energy. The electronic properties were discussed in terms of HOMO-LUMO
gap, density of state (DOS) spectrum, electron affinity (EA), and ionization potential (IP). The chemical
hardness (CH) and chemical potential (CP) of VS2 nanostructures are also reported. The results will give
the insights on structural stability and electronic properties of hydrogenated and chlorinated VS2
nanostructures
A DFT study on structural and electronic properties of Mn substituted CdO nanoclusters
Manganese substituted Cadmium Oxide clusters (Cdn−1OnMn) for n = 2 to 7 were optimized using B3LYP exchange correlation function with LanL2DZ as basis set. Structures such as linear, ring and three dimensional structures were optimized to study the structural stability along with dipole moment, HOMO-LUMO gap, ionization potential, electron affinity, stability factor, binding energy and vibrational intensity. The stability of the structure based on the stability factor, binding energy and vibrational intensity were analyzed and reported. The electronic properties are discussed in terms of HOMO-LUMO gap, ionization potential and electron affinity
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