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Quantum chemical calculations of \(\hbox {Cr}_{2}\hbox {O}_{3}/\hbox {SnO}_{2}\) using density functional theory method

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Abstract

Quantum chemical calculations have been employed to study the molecular effects produced by \(\hbox {Cr}_{2}\hbox {O}_{3}/\hbox {SnO}_{2}\) optimised structure. The theoretical parameters of the transparent conducting metal oxides were calculated using DFT / B3LYP / LANL2DZ method. The optimised bond parameters such as bond lengths, bond angles and dihedral angles were calculated using the same theory. The non-linear optical property of the title compound was calculated using first-order hyperpolarisability calculation. The calculated HOMO–LUMO analysis explains the charge transfer interaction between the molecule. In addition, MEP and Mulliken atomic charges were also calculated and analysed.

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References

  1. S O Kucheyev, T F Baumann, P A Sterne, Y M Wang, T van Buuren and A V Hamza, Phys. Rev. B 72, 035404 (2005)

    Article  ADS  Google Scholar 

  2. H Song, K H Lee, H Jeong and S H Um, Nanoscale 5, 1188 (2013)

    Article  ADS  Google Scholar 

  3. R Yang, Y G Gu, Y Q Li, J Zheng and X G Li, Acta Mater. J. 58, 866 (2010)

    Article  Google Scholar 

  4. J Zhang, S R Wang, Y Wang, M J Xu, H J Xia, S M Zhang, W P Huang, X Z Guo and S H Wu, Sens. Actuators B 139, 369 (2009)

    Article  Google Scholar 

  5. H L Zhang and C G Hu, Catal. Commun. 14, 32 (2011)

    Article  Google Scholar 

  6. R Hao, J Yuan and Q Peng, Chem. Lett. 35, 1248 (2006)

    Article  Google Scholar 

  7. T V M Rao, Y Yang and A Sayari, J. Mol. Catal. A: Chem. 301, 152 (2009)

    Article  Google Scholar 

  8. T V M Rao, E Zahidi and A Sayari, J. Mol. Catal. A: Chem. 301, 159 (2009)

    Article  Google Scholar 

  9. G Wang, L Zhang, J Deng, H Dai, H He and C Tong, Appl. Catal. A 355, 192 (2009)

    Article  Google Scholar 

  10. X Pang, K Gao, F Luo, Y Emirov, A A Levin and A A Volinsky, Thin Solid Films 517, 1922 (2009)

    Article  ADS  Google Scholar 

  11. X Hou and K L Choy, Thin Solid Films 516, 8620 (2008)

    Article  ADS  Google Scholar 

  12. D W Kim, S I Shin, J D Lee and S G Oh, Mater. Lett. 58, 1894 (2004)

    Article  Google Scholar 

  13. P Li, H B Xu, Y Zhang, Z H Li, S L Zheng and Y L Bai, Dyes and Pigments 80, 287 (2009)

    Article  Google Scholar 

  14. V Teixeira, E Sousa, M F Costa, C Nunes, L Rosa, M J Carvalho, M Collares-Pereira, E Roman and J Gago, Thin Solid Films 392, 320 (2001)

    Article  ADS  Google Scholar 

  15. S Singh and M N Tripathi, Pramana – J. Phys. 89, 5 (2017)

    Article  ADS  Google Scholar 

  16. A Stashans, P Puchaicela and R Rivera, J. Mater. Sci. 49, 2904 (2014)

    Article  ADS  Google Scholar 

  17. Gaussian 03, Revision B 04, M J Frisch, G W Trucks, H B Schlegel, G E Scuseria, M A Robb, J R Cheeseman, J A Montgomery Jr, T Vreven, K N Kudin, J C Burant, J M Millam, S S Iyengar, J Tomasi, V Barone, B Mennucci, M Cossi, G Scalmani, N Rega, G A Petersson, H Nakatsuji, M Hada, M Ehara, K Toyota, R Fukuda, J Hasegawa, M Ishida, T Nakajima, Y Honda, O Kitao, H Nakai, M Klene, X Li, J E Knox, H P Hratchian, J B Cross, C Adamo, J Jaramillo, R Gomperts, R E Stratmann, O Yazyev, A J Austin, R Cammi, C Pomelli, J W Ochterski, P Y Ayala, K Morokuma, G A Voth, P Salvador, J J Dannenberg, V G Zakrzewski, S Dapprich, A D Daniels, M C Strain, O Farkas, D K Malick, A D Rabuck, K Raghavachari, J B Foresman, J V Ortiz, Q Cui, A G Baboul, S Clifford, J Cioslowski, B B Stefanov, G Liu, A Liashenko, P Piskorz, I Komaromi, R L Martin, D J Fox, T Keith, Al-M A Laham, C Y Peng, A Nanayakkara, M Challacombe, P M W Gill, B Johnson, W Chen, M W Wong, C Gonzalez and J A Pople, Gaussian, Inc, Pittsburgh PA (2003)

  18. A D J Becke, Chem. Phys. 98, 5648 (1993)

    ADS  Google Scholar 

  19. C Lee, W Yang and R G Parr, Phys. Rev. B 37, 785 (1988)

    Article  ADS  Google Scholar 

  20. P J Stephens, F J Devlin, C F Chabalowski and M J Frisch, Phys. Chem. 98, 11623 (1994)

    Article  Google Scholar 

  21. C Andraud, T Brotin, C Garcia, F Pelle, P Goldner, B Bigot and A Collet, J. Am. Chem. Soc. 116, 2094 (1994)

    Article  Google Scholar 

  22. M Nakano, H Fujita, M Takahata and K Yamaguchi, J. Am. Chem. Soc. 124, 9648 (2002)

    Article  Google Scholar 

  23. V M Geskin, C Lambert and J L Bredas, J. Am. Chem. Soc. 125, 15651 (2003)

    Article  Google Scholar 

  24. N B Colthup, L H Daly and S E Wiberly, Introduction to infrared and Raman spectroscopy (Academic Press, New York, 1990)

  25. I Fleming, Frontier orbitals and organic chemical reactions (John Wiley & Sons, New York, 1976)

    Google Scholar 

  26. L Li, Z Zhou, X Wang, W Huang, Y Hec and M Yang, Phys. Chem. Chem. Phys. 10, 6829 (2008)

    Article  Google Scholar 

  27. A Datta and S K Pati, J. Phys. Chem. A 108, 9527 (2004)

    Article  Google Scholar 

  28. S M Pratik, A Nijamudheen and A Datta, Chem. Phys. Chem. 17, 2373 (2016)

    Article  Google Scholar 

  29. N M O’Boyle, A L Tenderholt and K M Langer, J. Comput. Chem. 29, 839 (2008)

    Article  Google Scholar 

  30. E Scrocco and J Tomasi, Adv. Quantum Chem. 11, 115 (1979)

    Article  ADS  Google Scholar 

  31. F J Luque, J M Lopez and M Orozco, Theor. Chem. Acc. 103, 343 (2000)

    Article  Google Scholar 

  32. N Okulik and A H Jubert, Int. Electron. J. Mol. Des. 4, 17 (2005)

    Google Scholar 

  33. R S Mulliken, J. Chem. Phys. 23, 1833 (1955)

    Article  ADS  Google Scholar 

Download references

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Authors and Affiliations

  1. Department of Physics, B.S. Abdhr Rahman Crescent University, Chennai, 600 048, India

    K Rackesh Jawaher & R Indirajith

  2. Department of Physics, Ramakrishna Mission Vivekananda College (Autonomous), Mylapore, Chennai, 600 004, India

    S Krishnan

  3. Department of Physics, Government Arts College for Men, Krishnagiri, 635 001, India

    R Robert

  4. Department of Physics, Loyola College, Chennai, 600 034, India

    S Jerome Das

Authors
  1. K Rackesh Jawaher
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  2. R Indirajith
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  3. S Krishnan
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  4. R Robert
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  5. S Jerome Das
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Correspondence to S Krishnan.

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Jawaher, K.R., Indirajith, R., Krishnan, S. et al. Quantum chemical calculations of \(\hbox {Cr}_{2}\hbox {O}_{3}/\hbox {SnO}_{2}\) using density functional theory method. Pramana - J Phys 90, 38 (2018). https://doi.org/10.1007/s12043-018-1526-0

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  • DOI: https://doi.org/10.1007/s12043-018-1526-0

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