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$\rm{Cr_{2}O_{3}/SnO_{2}}$; density functional theory study; nonlinear optics; molecular electrostatic potential

Quantum chemical calculations have been employed to study the molecular effects produced by $\rm{Cr_{2}O_{3}/SnO_{2}}$ 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 werealso calculated and analysed.

K RACKESH JAWAHER¹ R INDIRAJITH¹ S KRISHNAN² R ROBERT³ S JEROME DAS⁴

1. Department of Physics, B.S. Abdhr Rahman Crescent University, Chennai 600 048, India
2. Department of Physics, Ramakrishna Mission Vivekananda College (Autonomous), Mylapore, Chennai 600 004, India
3. Department of Physics, Government Arts College for Men, Krishnagiri 635 001, India
4. Department of Physics, Loyola College, Chennai 600 034, India

Published

1 March 2018

Manuscript received

7 April 2017

Manuscript revised

4 October 2017

Accepted

10 October 2017

Early published

Unedited version published online

Final version published online

15 February 2018