Influence of fluorine substitution on the properties of CdO nanocluster: A DFT approach

Structural Chemistry

Volumn 25, Issue 2, 2014, Pages 389-401

  Sriram, S ^a   Chandiramouli, R ^a   Jeyaprakash, B G ^a  

^a SASTRA UNIVERSITY   (India)

Author keywords

B3LYP; Binding energy; HOMO LUMO; LanL2DZ; Nanoclusters; Stability factor

Indexed keywords

EID: 84897115211     PISSN: 10400400     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11224-013-0302-5     Document Type: Article

References (47)

1. Demchenko IN, Chernyshova M, Tyliszczak T, Denlinger JD, Yu K, Speaks DT, Hemmers O, Walukiewicz W, Derkachov G, Lawniczak-Jablonska K (2011) Electronic structure of CdO studied by soft X-ray spectroscopy. J Electron Spectrosc Relat Phenom 184:249-253
2. Lanje AS, Ningthoujam RS, Sharma SJ, Pode RB (2011) Electronic structure of CdO studied by soft X-ray spectroscopy. Indian J Pure Appl Phys 49:234-238
3. Gupta RK, Ghosh K, Patel R, Mishra SR, Kahol PK (2008) Highly conducting and transparent tin-doped CdO thinfilms for optoelectronic applications. Mater Lett 62:4103-4105
4. Yakuphanoglu F (2011) Synthesis and electro-optic properties of nanosized-boron doped cadmium oxide thin films for solar cell applications. Sol Energy 85:2704-2709
5. Singh G, Kapoor IPS, Dubey R, Srivastava P (2011) Synthesis, characterization and catalytic activity of CdO nanocrystals. Mater Sci Eng B 176:121-126
6. Cho WM, He GR, Su TH, Lin YJ (2012) Transparent high-surface-work- function Al-doped CdO electrodes obtained by rf magnetron sputtering with oxygen flow. Appl Surf Sci 258:4632-4635
7. Kamble AS, Pawar RC, Tarwal NL, More LD, Patil PS (2011) Ethanol sensing properties of chemosynthesized CdO nanowires and nanowalls. Mater Lett 65:1488-1491
8. Pesic L (1988) A review of thick film glaze resistors. Microelectron J 19:71-87
9. Marder L, Bernardes AM, Ferreira JZ (2004) Cadmium electroplating wastewater treatment using a laboratory-scale electrodialysis system. Sep Purif Technol 37:247-255
10. Ocampo IM, Ferandez AM, Sabastian PJ (1993) Transparent conducting CdO films formed by chemical bath deposition. Semicond Sci Technol 8:750-751
11. Ortega M, Santana G, Morales-Acevedo A (2000) Optoelectronic properties of CdO/Si photodetectors. Solid State Electron 44:1765-1769
12. Dakhel AA (2012) Near infrared transparent conducting CdO nanocrystallitefilms codoped with boron and hydrogen. Curr Appl Phys 12:1-6
13. Hames Y, Eren San S (2004) CdO/Cu2O solar cells by chemical deposition. Sol Energy 77:291-294
14. Baranov AM, Malov YuA, Teryoshin SA, Val'dner VO (1997) Investigation of the properties of CdO films. Tech Phys Lett 23:805-806
15. Gupta RK, Ghosh K, Patel R, Kahol PK (2011) Low temperature processed highly conducting, transparent, and wide bandgap Gd doped CdO thin films for transparent electronics. J Alloys Compd 509:4146-4149
16. Salunkhe RR, Shinde VR, Lokhande CD (2008) Liquefied petroleum gas (LPG) sensing properties of nanocrystalline CdO thin films prepared by chemical route: effect of molarities of precursor solution. Sens Actuators B 133:296-301
17. Sathya Raj D, Krishnakumar T, Jayaprakash R, Prakash T, Leonardi G, Neri G (2012) CO sensing characteristics of hexagonal-shaped CdO nanostructures prepared by microwave irradiation. Sens Actuators B 171-172:853-859
18. Sivalingam D, Gopalakrishnan JB, Rayappan JBB (2012) Nanostructured mixed ZnO and CdO thinfilm for selective ethanol sensing. Mater Lett 77:117-120
19. 3 based liquid petroleum gas sensors. Vacuum 81:251-256
20. Waghulade RB, Patil PP, Pasricha R (2007) Synthesis and LPG sensing properties of nano-sized cadmium oxide. Talanta 72:594-599
21. Chandiramouli R, Jeyaprakash BG (2013) Review of CdO thinfilms. Solid State Sci 16:102-110
22. Aishwarya V, Nirmala Devi N, Jeyaprakash BG, Chandiramouli R (2012) Preparation and characterization of highly conducting and optically transparent Fluorine doped CdO thin films. J Appl Sci 12:1630-1635
23. Amutha S, Jeyaprakash BG, Chandiramouli R (2012) Microstructural and electrical properties of Mn doped nanostructured CdO thin films. J Appl Sci 12:1641-1645
24. Vigneshwaran M, Chandiramouli R, Jayaprakash BG, Balamurugan D (2012) Physical properties of spray deposited Mg doped CdO thin films. J Appl Sci 12:1754-1757
25. Santos Cruz J, Torres Delgado G, Castanedo Perez R, Zúñiga Romero CI, Zelaya Angel O (2007) Optical and electrical characterization of fluorine doped cadmium oxide thin films prepared by the sol-gel method. Thin Solid Films 515:5381-5385
26. Deokate RJ, Pawar SM, Moholkar AV, Sawant VS, Pawar CA, Bhosale CH, Rajpure KY (2008) Spray deposition of highly transparent fluorine doped cadmium oxide thin films. Appl Surf Sci 254:2187-2195
27. Henríquez R, Grez P, Muñoz E, Dalchiele EA, Marotti RE, Gómez H (2011) Template-free non-aqueous electrochemical growth of CdO nanorods. Thin Solid Films 520:41-46
28. Fan DH (2009) Catalyst-free growth and crystal structures of CdO nanowires and nanotubes. J Cryst Growth 311:2300-2304
29. Oku T, Kitahara H, Kuno M, Narita I, Suganuma K (2001) Synthesis, atomic structures and arrangement of carbon and boron nitride nanocage materials. Scripta Mater 44:1557-1560
30. Yousef A, Barakat NAM, Al-Deyab SS, Nirmala R, Pant B, Kim HY (2012) Encapsulation of CdO/ZnO NPs in PU electrospun nanofibers as novel strategy for effective immobilization of the photocatalysts. Colloids Surf A Physicochem Eng Asp 401:8-16
31. Wei S, Castleman AW Jr (1994) Growth pattern of zirconium-carbon clusters. Further evidence for formation of multicage structures. Chem Phys Lett 227:305-311
32. Dunkel C, Wark M, Oekermann T, Ostermann R, Smarsly BM (2013) Electrodeposition of zinc oxide on transparent conducting metal oxide nanofibers and its performance in dye sensitized solar cells. Electrochim Acta 90:375-381
33. Srinivasaraghavan R, Chandiramouli R, Jeyaprakash BG, Seshadri S (2013) Quantum chemical studies on CdO nanoclusters stability. Spectrochim Acta Part A 102:242-249
34. Valiev M, Bylaska EJ, Govind N, Kowalski K, Straatsma TP, van Dam HJJ, Wang D, Nieplocha J, Apra E, Windus TL, de Jong WA (2010) NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations. Comput Phys Commun 181:1477-1489
35. Mahfouz R, Al-Frag E, Siddiqui MRH, Al-kiali WZ, Karama O (2011) New aqua rhenium oxocomplex; synthesis, characterization, thermal studies, DFT calculations and catalytic oxidations. Arab J Chem 4:119-124
36. Bouklah M, Harek H, Touzani R, Hammouti B, Harek Y (2012) DFT and quantum chemical investigation of molecular properties of substituted pyrrolidinones. Arab J Chem 5:163-166
37. Droghetti A, Alfè D, Sanvito S (2012) Assessment of density functional theory for iron(II) molecules across the spin-crossover transition. J Chem Phys 137(124303):1-11
38. Huang W, Bulusu S, Pal R, Zeng XC, Wang LS (2009) CO chemisorption on the surfaces of the golden cages. J Chem Phys 131(234305):1-5
39. Groenewold GS, Gianotto AK, McIlwain ME, Van Stipdonk MJ, Kullman M, Moore DT, Polfer N, Oomens J, Infante I, Visscher L, Siboulet B, de Jong WA (2008) Infrared spectroscopy of discrete uranyl anion complexes. J Phys Chem A 112(508):521
40. Harrison RJ, Guest MF, Kendall RA, Bernholdt DE, Wong AT, Stave M, Anchell JL, Hess AC, Littlefield RJ, Fann GL, Nieplocha J, Thomas GS, Elwood D, Tilson JL, Shepard RL, Wagner AF, Foster IT, Lusk E, Stevens R (1996) Toward high-performance computational chemistry: II. A scalable self-consistent field program. J Comp Chem 17:124-132
41. Sattler Klaus (2002) The energy gap of clusters nanoparticles, and quantum dots, handbook of thin films materials, vol 5. Nanomaterials and Magnetic Thin Films. Academic Press, San Diego
42. Zhan CG, Nichols JA, Dixon DA (2003) Ionization potential, electron affinity, electronegativity, hardness, and electron excitation energy: molecular properties from density Functional theory orbital energies. J Phys Chem A 107:4184-4195
43. n (n = 1-6) clusters. J Mol Model 18:737-749
44. m) [(TM- Pd, Rh, Ru) and (n, m = 1, 2)]. J At Mol Sci 3:297-307
45. Fukano T, Motohiro T, Ida T, Hashizume H (2005) Ionization potentials of transparent conductive indium tin oxide films covered with a single layer of fluorine-doped tin oxide nanoparticles grown by spray pyrolysis deposition. J Appl Phys 97(084314):1-7
46. n nanoclusters. Appl Nanosci 2:351-357
47. y (x + y = 2to5) nanoclusters. J Nanopart Res 12:737-757