Vol 23 No 6

Asian Journal of Physics Vol. 23, No 6 (2014) 1013-1023

Spectroscopic (FT-IR and FT-Raman) study and optoelectronic properties analysis on

Ti-doped In₂O₃ thin films prepared using spray pyrolysis

M Jothibas¹, S Ramalingam², C Manoharan¹, S Dhanapandian¹ and M Bououdina³

¹Department of Physics, Annamalai University, Annamalai nagar, Tamilnadu, India.

²Department of Physics, A.V.C. College, Mayiladuthurai, Tamilnadu, India.

³Nanotechnology Centre, University of Bahrain, PO Box 32038, Kingdom of Bahrain.

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The titanium-doped indium oxide (InTiO) thin films were deposited onto glass substrate by spray pyrolysis technique. The structural, optical and electrical properties with titanium doping were investigated. XRD pattern of the prepared films confirmed the formation of pure single cubic phase with a preferred orientation along (222) plane with the average crystallite size ranging in between 25 and 35 nm. The other crystallographic parameters microstrain, dislocation density, and lattice constants were estimated. The average optical transmittance of the films varied from 65% to 92% in the visible region depending on doping content. The optical band gap of the films was found to decrease with increasing Ti concentration, from 3.63 for pure In₂O₃ up to 3.1 eV for 13% Ti. Topography of the films was studied by AFM analysis. FTIR and FT-Raman studies confirm the polycrystalline nature of the cubic structure of In₂O₃. Room temperature photoluminescence spectra reveal mainly two major peaks, blue emission at 415 nm and a broad peak at 674 nm. The observed resistivity of the films decreases with increase of mobility for the doped films.© Anita Publications. All rights reserved.

Keywords: Indium titanium oxide, Spray pyrolysis, FT-Raman, AFM, Electrical resistivity.

Total Refs : 23

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Asian Journal of Physics Vol. 23, No 6 (2014) 1025-1030

Antimicrobial activity of biological green synthesized silver nanoparticles

S Vignesh^c,e, B Karthikeyan^a, R Udayabhaskar^a, V Arjunan^b and K Muthukumar^c, M Ashok^a, S Narayana Kalkura^d and R Arthur James^c

^aDepartment of Physics, National Institute of Technology, Tiruchirappalli-620 015, India

^bDepartment of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry-605 008. India

^cDepartment of Marine Science, Bharathidasan University, Tiruchirappalli-620 024, India

^dCrystal Growth Centre, Anna University, Chennai-60025, India

^eDepartment of Microbiology, Thanthai Hans Roever College, Bharathidasan University, Perambalur-621 212, India

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Pollutant free and eco-friendly synthetic route using herbal plant A. indica, which can be used as an effective capping as well as reducing agent, is used for the synthesis of silver nanoparticles (Ag NP’s) and their antimicrobial activity is studied. Silver nanoparticles formation is confirmed from surface plasmon absorption identified from optical absorption studies. Functional groups present in the crude neem extract and synthesized nanoparticles (NP’s) with neem extract are analyzed by using FTIR studies. The antimicrobial screening of six different bacteria and four fungi strains were challenged against biosynthesized Ag NP’s by using A. Indica. © Anita Publications. All rights reserved.

Keywords: Silver nanoparticles, Antimicrobial; Bio-synthesised.

Total Refs : 21

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Asian Journal of Physics Vol. 23, No 6 (2014) 1031-1040

Spectroscopic [FTIR, FT-Raman, NMR and UV-Vis] investigation on sulphanilamide using

computational [HF and DFT] analysis

K S Vinod^a#, S Ramalingam^b and S Periandy^c

^aDepartment of physics, Indira Gandhi Polytechnic College, Mehe, UT-Puducherry, India

^#Ph D Scholar, Bharathiar University, Coimbatore, Tamilnadu, India

^bDepartment of Physics, A V C College, Mayiladuthurai, Tamilnadu, India

^cDepartment of Physics, Tagore Arts College, Puducherry, India

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The FTIR, FT-Raman, ¹³C NMR and ¹H NMR spectra of the sulphanilamide were recorded. The observed fundamental wavenumbers (IR and Raman) were assigned. The hybrid computational calculations have been carried out by HF and DFT (B3LYP) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets. The modifications of the structure of the compound due to the substitutions of NH₂ and SO₂ were investigated. Moreover, NMR spectra were simulated by using the gauge independent atomic orbital (GIAO) method, with B3LYP methods and the 6-311++G(d,p) basis set and their spectra were simulated and the chemical shifts related to TMS were compared. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, were performed by HF and DFT methods. The kubo gap of the present compound was calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand group. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the title compound at different temperatures were calculated in gas phase. © Anita Publications. All rights reserved.

Keywords: Sulphanilamide; Kubo gap; HOMO LUMO; Gauge independent atomic orbital; Electrostatic potential.

Total Refs : 49

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Asian Journal of Physics Vol. 23, No 6 (2014) 1041-1052

Biologically driven approaches for the synthesis of nanomaterials

Abu A Ansary¹, Imran Uddin² and Shadab A Khan³

¹Faculty of Chemistry, Raman Imaging Group, Jagiellonian University, Krakow 30-060, Poland

²Department of Materials Science and Engineering, Korea University,

Seongbuk-gu, Anam-ro 145, Seoul, Republic of Korea

³Biochemical Sciences Division, National Chemical Laboratory, Pune, India

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The advent of nanotechnology has led to great hopes and promises in almost every field of science. One of the prime objectives of nanotechnology is the manipulation and application of matter at the nanoscale. Eventually, acquiring control over the synthesis of materials with tailor-made properties gains importance. Having attained considerable control over the synthesis of nanomaterials utilizing methods that require ‘harsh’ conditions, researchers are eyeing on alternative methods that not only achieves better control over the properties of materials but also seek to overcome the ‘harsh’ conditions required for the syntheses. One of the best alternatives for the syntheses of nanomaterials under ambient conditions is the utilization of processes that occurs in nature e.g. microorganisms and biomolecules. This review focuses on the utilization of biological entities for the syntheses of nanoparticles. This review has been divided into two parts. The first part discusses the biologically driven syntheses of metal oxide nanoparticles and the subsequent part details the use of different biomolecules for the syntheses of different types of nanomaterials. Oxide nanoparticles are an important class of nanoparticles with applications ranging from cosmetics, to photovoltaic cells, to photocatalysts, to gas sensors. Hence, biologically driven syntheses of oxides of different elements have been chosen for this review. In addition, in order to emphasize the importance and versatility of biomolecules for the syntheses of different types of nanoparticles, biomolecules based syntheses of nanoparticles have been reviewed here.© Anita Publications. All rights reserved.

Keywords: Nanomaterials; Biomolecules; Synthesis

Total Refs : 99

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Asian Journal of Physics Vol. 23, No 6 (2014) 1053-1062

Vibrational spectroscopic and NMR studies of 4-acetylpyridine

A Suvitha^a,b, S Periandy^c, S Ramalingam^d and M Govindarajan^e

^aPeriyar Maniyammai University, Vallam, Thanjavur, India

^bSt. Francis College, Bangalore, India

^cDepartment of Physics, Tagore Arts College, Puducherry-605 008, India

^dDepartment of Physics, A.V.C. College, Mayiladuthurai, Tamilnadu, India

^eDepartment of Physics, Mahatma Gandhi Govt Arts College, Mahe-673 311, India

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FTIR and FT-Raman spectra of 4-acetylpyridine have been reported in the regions 4000-100 cm⁻¹ and 3500-100 cm⁻¹, respectively. Molecular geometry, infrared intensities, Raman activities and vibrational wavenumbers of 4-acetylpyridine have been calculated by using ab-initio Hartree–Fock (HF) and density functional theory DFT(LSDA/B3LYP) methods employing the 6-31+G(d,p)/6-311+G(d,p) basis sets. The experimental bands and normal modes of vibrations were assigned based on the scaled theoretical wavenumbers are good agreement with the experimental data. A study on the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. The molecular electrostatic potential (MEP) and thermodynamic properties were performed. The ¹H and ¹³C NMR chemical shift were calculated by gauge-including atomic orbital method with B3LYP/6-311++G(d,p) approach. © Anita Publications. All rights reserved.

Keywords: HF; DFT; 4-acetylpyridine; vibrational analysis; HOMO; LUMO.

Total Refs : 35

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Asian Journal of Physics Vol. 23, No 6 (2014) 1063-1068

Kinetics studies of adsorption dsorption of rhodamine B dye onto activated carbon

prepared from bark of Erythrina indica

V Roopa^a, K Ramesh^b, A Rajappa^c, and V Nandhakumar^d

^a,dDepartment of Chemistry, A.V.V.M Sri Pushpam College, Poondi, Thanjavur

^bDepartment of Chemistry, Arasu Engineering College, Kumbakonam

^cDepartment of Chemistry, Sri Manakula Vinayagar Engineering College, Pondicherry

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The kinetics of adsorption of Rhodamine B dye onto activated carbon prepared from bark of Erythrina Indica have been investigated. Kinetics of the system have been studied with pseudo first order, pseudo second order and intra particle diffusion models at the temperature of 305 K. SSE % revealed that present system followed first order kinetics and intraparticle diffusion as the rate determining step. Same trend was observed when the experiments were carried out at 315K and 325K also. © Anita Publications. All rights reserved.

Keywords: adsorption; kinetics; activated carbon; Rhodamine B

Total Refs : 15

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Asian Journal of Physics Vol. 23, No 6 (2014) 1069-1078

Vibrational frequency analysis, HF and DFT studies, HOMO–LUMO, UV and electronic structure

calculations on 2-chloro-5-nitropyridine

A Suvitha^ab, S Periandy^c, and M Govindarajan^d

^aPeriyar Maniyammai University, Vallam, Thanjavur, India

^bSt. Francies College, Bangalore, India

^cDepartment of Physics, Tagore Arts College, Puducherry-605 008, India

^dDepartment of Physics, Mahatma Gandhi Govt Arts College, Mahe-673 311, India

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The FTIR and FT-Raman spectra of 2-chloro-5-nitropyridine (C₅H₃ClNO₂) molecule has been recorded. The structural parameters and spectroscopic data of the molecule in the ground state have been calculated using ab-initio Hartree–Fock and Density functional method (B3LYP/B3PW91) employing the 6-31+G(d,p), and 6-311++G(d,p) basis sets. The vibrational wavenumber were calculated and compared with experimental FTIR and FT Raman spectra. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The influences of chlorine atom and nitro group on the geometry of pyridine and its normal modes of vibrations have also been discussed. The energy and oscillator strength calculated by Time-dependent density functional theory (TD-DFT) complements with the experimental findings. Thermodynamic properties of the title compound at different temperatures have been calculated. Besides, frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) were performed. © Anita Publications. All rights reserved.

Keywords: Hartree–fock; DFT; 2-chloro-5-nitropyridine; vibrational analysis; HOMO; LUMO.

Total Refs : 30

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Asian Journal of Physics Vol. 23, No 6 (2014) 1079-1081

Density Functional Theory

V. Arjunan¹ and Sujin P. Jose²

¹Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India.

²Department of Computational Physics, School of Physics, Madurai Kamaraj University, Madurai 625 021, India.

Total Refs : 3

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