Faculty publications (TSU): Recent submissions

Now showing items 21-40 of 206

First-Principles Study of Structure, Vibrational, and Elastic Properties of Stoichiometric and Calcium-Deficient Hydroxyapatite

Bhat, Soumya S.; Waghmare, Umesh V.; Ramamurty, Upadrasta (American Chemical Society, 2014)

Hydroxyapatite (HAp), a primary constituent of human bone, is usually nonstoichiometric with varying Ca/P molar ratios, with the well-known fact that Ca deficiency can cause marked reductions in its mechanical properties. ...
Strain induced Z(2) topological insulating state of beta-As2Te3

Pal, Koushik; Waghmare, Umesh V. (American Institute of Physics, 2014)

Topological insulators are non-trivial quantum states of matter which exhibit a gap in the electronic structure of their bulk form, but a gapless metallic electronic spectrum at the surface. Here, we predict a uniaxial ...
High tunability of the work function of (001) surface of ReO3 with O-vacancies: First principles analysis

Suchitra; Pan, Jaysree; Waghmare, Umesh V. (American Institute of Physics, 2014)

Physical and chemical properties of transition metal oxides are central to the emerging field of oxide electronics. However, they are greatly influenced by defects, particularly, oxygen vacancies, which are always present ...
Structural instabilities and wrinkles at the grain boundaries in 2-D h-BN: a first-principles analysis

Singh, Anjali; Waghmare, Umesh V. (Royal Society of Chemistry, 2014)

The structure of grain boundaries (GBs) or interfaces between nano-forms of carbon determines their evolution into 3-D forms with nano-scale architecture. Here, we present a general framework for the construction of ...
A stable, quasi-2D modification of silver: optical, electronic, vibrational and mechanical properties, and first principles calculations

Chakraborty, Indrani; Shirodkar, Sharmila N.; Gohil, Smita; Waghmare, Umesh V.; Ayyub, Pushan (IoP Publishing Ltd, 2014)

We report the optical, electronic, vibrational and mechanical properties of a stable, anisotropic, hexagonal (4H) form of silver. First principles calculations based on density functional theory were used to simulate the ...
Functional Corannulene: Diverse Structures, Enhanced Charge Transport, and Tunable Optoelectronic Properties

Sanyal, Somananda; Manna, Arun K.; Pati, Swapan Kumar (Wiley-V C H Verlag Gmbh, 2014)

Chemical functionalization of various hydrocarbons, such as coronene, corannulene, and so forth, shows good promise in electronics applications because of their tunable optoelectronic properties. By using quantum chemical ...
Improved catalytic activity of rhodium monolayer modified nickel (110) surface for the methane dehydrogenation reaction: a first-principles study

Bothra, Pallavi; Pati, Swapan Kumar (Royal Society of Chemistry, 2014)

The catalytic activity of pure Ni (110) and single Rh layer deposited Ni (110) surface for the complete dehydrogenation of methane is theoretically investigated by means of gradient-corrected periodic density functional ...
Effects of edge passivations on the electronic and magnetic properties of zigzag boron-nitride nanoribbons with even and odd-line stone-wales (5-7 pair) defects

Yamijala, Sharma S. R. K. C.; Pati, Swapan Kumar (Indian Association Cultivation Science, 2014)

First-principles spin-polarized calculations have been performed on passivated boron-nitride nanoribbons (BNNRs) with pentagon-heptagon line-defects (PHLDs), also called as Stone-Wales line-defects. Two kinds of PHLDs, ...
Electronic properties of zigzag, armchair and their hybrid quantum dots of graphene and boron-nitride with and without substitution: A DFT study

Yamijala, Sharma S. R. K. C.; Bandyopadhyay, Arkamita; Pati, Swapan Kumar (Elsevier Science Bv, 2014)

Spin-polarized density functional theory calculations have been performed on armchair graphene quantum dots and boron-nitride quantum dots (AG/BNQDs) and the effect of carbon/boron-nitride sub-stitution on the electronic ...
Insertion of Line Defect in Nanoribbons of Graphene, Boron Nitride, and Hybrid of Them: An AIMD Study

Ghosh, Dibyajyoti; Parida, Prakash; Pati, Swapan Kumar (American Chemical Society, 2014)

Using constant-temperature ab initio molecular dynamics simulation we demonstrated a way to insert extended line defects (ELDs) at the grain boundary in hybrid graphene and boron nitride nanoribbons (BNCNRs) as well as in ...
Formation Mechanism and Possible Stereocontrol of Bisphenol A Derivatives: A Computational Study

Banerjee, Swastika; Periyasamy, Ganga; Pati, Swapan Kumar (American Chemical Society, 2014)

Density functional theoretical study elucidates two different pathways for metabolic activation of 2,2'-bis(4-hydroxyphenyl) propane (Bisphenol A; BPA) and consequential formation of 4-methyl-2,4-bis(p-hydroxyphenl)pent-2-ene ...
Criticality of surface topology for charge-carrier transport characteristics in two-dimensional borocarbonitrides: design principles for an efficient electronic material

Banerjee, Swastika; Pati, Swapan Kumar (Royal Society of Chemistry, 2014)

We have studied the effect of the spatial distribution of B, N and C domains in 2-dimensional borocarbonitrides and its influence on carrier mobility, based on density functional theory coupled with the Boltzmann transport ...
Computational studies on magnetism and the optical properties of transition metal embedded graphitic carbon nitride sheets

Ghosh, Dibyajyoti; Periyasamy, Ganga; Pandey, Bradraj; Pati, Swapan Kumar (Royal Society of Chemistry, 2014)

Using density functional theory (DFT), we have explored the structural, electronic, magnetic and optical properties of two-dimensional 3d-transition metal (TM)-embedded graphitic carbon nitride (g-C3N4) sheets. g-C3N4 ...
Structural and Magnetic Properties of a Variety of Transition Metal Incorporated DNA Double Helices

Samanta, Pralok K.; Pati, Swapan Kumar (Wiley-V C H Verlag Gmbh, 2014)

By using density functional theory calculations, the structural, energetic, magnetic, and optical properties for a variety of transition metal (M=Mn, Fe, Co, Ni and Cu) ions incorporated modified-DNA (M-DNA) double helices ...
Line defects at the heterojunction of hybrid boron nitride-graphene nanoribbons

Ghosh, Dibyajyoti; Parida, Prakash; Pati, Swapan Kumar (Royal Society of Chemistry, 2014)

Using ab initio molecular dynamics (AIMD) simulations, we have explored the structural reconstruction of a special kind of line defect, which is constructed from tetragonal rings and is implanted at the heterojunction of ...
Possible application of 2D-boron sheets as anode material in lithium ion battery: A DFT and AIMD study

Banerjee, Swastika; Periyasamy, Ganga; Pati, Swapan Kumar (Royal Society of Chemistry, 2014)

Density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations have been employed to investigate the possibility of 2D boron sheets (BSs) as an anode material in Lithium ion batteries (LIBs). Among ...
BN-decorated graphene nanoflakes with tunable opto-electronic and charge transport properties

Sanyal, Somananda; Manna, Arun K.; Pati, Swapan Kumar (Royal Society of Chemistry, 2014)

The electronic structures, optical and charge transport properties of various boron-nitrogen (BN) substituted hexagonal graphene nanoflakes (h-GNFs) are investigated with the aim of tailoring the intrinsic properties of ...
Nitrogen-Doped Graphene Quantum Dots as Possible Substrates to Stabilize Planar Conformer of Au-20 over Its Tetrahedral Conformer: A Systematic DFT Study

Yamijala, Sharma S. R. K. C.; Bandyopadhyay, Arkamita; Pati, Swapan Kumar (American Chemical Society, 2014)

Utilizing the strengths of nitrogen-doped graphene quantum dot (N-GQD) as a substrate, herein, we have shown that one can stabilize the catalytically more active planar Au-20 (P-Au-20) compared with the thermodynamically ...
Transition Metal Embedded Two-Dimensional C3N4-Graphene Nanocomposite: A Multifunctional Material

Ghosh, Dibyajyoti; Periyasamy, Ganga; Pati, Swapan Kumar (American Chemical Society, 2014)

The lack of intrinsic spin polarization in graphene as well as in its several composites limits their usage as suitable spintronic material. Using long-range dispersion corrected density functional theory, we explore the ...
Phase separation of fluids in porous media: A molecular dynamics study

Ahmad, Shaista; Puri, Sanjay; Das, Subir Kumar (American Physical Society, 2014)

We present comprehensive molecular dynamics results for phase-separation kinetics of fluids in a porous medium. This system is modeled by a symmetric Lennard-Jones fluid mixture with a quenched random field. The presence ...

Now showing items 21-40 of 206

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