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Keyword: DFT

Structural and electronic properties of Li_n, B_n, N_n and O_n (n=1-4) clustering on graphene: Density functional theory calculations with dispersive forces correction

We have performed density functional theory calculations to study the adsorption of Li, B, N, and O clusters on graphene to clarify the interaction of these atoms with a graphene sheet. The stable structure, the adsorption energy, and the density of states (DOS) of atom-graphene systems are calculated. The obtained results of the structural, adsorption […]

Structural and electronic properties of Li_n, B_n, N_n and O_n n=1-4 clustering on graphene Density functional theory calculations with dispersive forces correction
Enhancement of Seebeck coefficient with full spin polarization of CsMgN2 Thin Films: A DFT Study

Structural, electronic, and thermoelectric properties of the CsMgN2 compound with its thin film films of Cs-Mg and Mg-N terminations have been studied in a First-Principles study. The total energy changes (E-V) versus the unit cell volume of bulk show better stability in the ferromagnetic than the non-magnetic phase. The E-V diagrams of film Cs-Mg and […]

Enhancement of Seebeck coefficient with full spin polarization of CsMgN2 Thin Films A DFT Study
Bio-molecular nano scale devices using first principle paradigm: A comprehensive survey

Computational study plays an important role to discover the potential of the bio-inspired nano scale molecular devices.  Density Functional Theory (DFT) is one of the popular methods to calculate the properties of the molecules which can not be possible with ab initio process, preferably for transition metals. This method is important for electronic structure calculation […]

IJND_Volume 14_Issue 2_Pages 115-125
Cubane cluster surface for Pyrimidine nucleobases relaxation: DFT approach

Density functional theory (DFT) approach was employed to investigate relaxation processes of each of pyrimidine nucleobases (NBs); cytosine (C), thymine (T) and uracil (U), at the Cubane Cluster Surface (CCS). The main idea was about providing a material for recognition of NBs, in which a nanostructure form of cubane (CCS) was first generated by optimization […]

Structural, electronic and optical properties of graphene-like nano-layers MoX2(X:S,Se,Te): DFT study

AbstractUsing the first principle calculations, the structural, electronic and optical properties of the monolayer graphene-like MoX2 sheet are calculated. Our results show that the chalcogenide atoms in the stability and the lattice parameters of the MoX2 sheet have a key role, although it is known that the electronic properties are more dependent on the metal […]

Peculiar magnetic properties of NC6 and NC12 layered compounds from first principles

AbstractIn the context of characterizing nitrogen-poor carbonitrides for different applications, identification of an unusual onset of spin polarization of N(p) states has been shown. A full saturation up to 3 μB is demonstrated in extended two-dimensional carbon networks of NC6 and NC12 hexagonal structures refined based on density functional theory calculations. From establishing the energy–volume equations […]

Molecular structure, vibrational spectra, UV–vis, NBO, and NMR analyses on nevirapine using ab initio DFT methods

AbstractNevirapine is an anti-human immunodeficiency virus (HIV) agent that belongs to the class of the non-nucleoside inhibitors of the HIV-1 virus reverse transcriptase. Spectral characteristics of nevirapine have been probed into by methods of Fourier transform infrared (FTIR), FT-Raman, UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. In order to gain some […]

Design, synthesis, and characterization of TPA-thiophene-based amide or imine functionalized molecule for potential optoelectronic devices

AbstractNew sets of molecules containing tri-phenyl-amine (TPA) core and thiophene unit with amide and imine functional groups are designed, synthesized, characterized, and compared. These are solution processable small molecules with high mobility. The newly designed molecules have better solubility due to the C=N (imine) and CONH2 (amide) moiety as compared to the established molecules with […]

A DFT study of interaction of hydrogen molecules and (5,5) carbon nanotube with bioinspired functionalization

AbstractAll electron density functional theory (DFT) calculations have been carried out for calcium-doped porphyrin-incorporated(5, 5) carbon nanotube (Ca-PICNT) to investigate the formation energies, electronic properties of this system, and its application in hydrogen storage. It is found that the incorporation of porphyrin ring in carbon nanotube led to a decreased value of the highest occupied […]

Density functional investigation of structures and energetics of pure and Sn-doped small lithium clusters

AbstractGround state geometry, energetics, and bonding of pure Lin ( n = 2 – 9 ) and impureLinSn ( n = 1 – 8 ) small clusters are investigated using the density functional theory. Introducing a single Sn impurity significantly changes the geometry of the host clusters for n > 5. Although the Sn atom is not trapped inside the cluster, it has the greatest coordination number among other atoms in […]

The interface of FeCrP film with graphene-like BN: electronic, band alignment, and thermoelectric properties

Based on the Density Functional Theory (DFT) and Generalized Gradient Approximation (GGA), the structural, electronic, and band alignment properties of the interface of FeCrP film with graphene-like BN (g-BN) were studied. These properties have been investigated at three different distances between FeCrP film and g-BN. In all three mentioned distances, the ground state point and […]

JTAP_Volume 16_Issue 1_162204