Benchmarking Density Functionals on First Row Transition Metal Fluorides (ScF−MnF)
Suresh Sampathkumar1, Selvarengan Paranthaman2
1Suresh Sampathkumar, Department of Physics and International Research Centre, Kalasalingam Academy of Research and Education Deemed to be University, Krishnankoil (Tamil Nadu), India.
2Selvarengan Paranthaman, Department of Physics and International Research Centre, Kalasalingam Academy of Research and Education Deemed to be University, Krishnankoil (Tamil Nadu), India.
Manuscript received on 03 December 2019 | Revised Manuscript received on 15 December 2019 | Manuscript Published on 30 December 2019 | PP: 298-303 | Volume-9 Issue-2S2 December 2019 | Retrieval Number: B12051292S219/2019©BEIESP | DOI: 10.35940/ijitee.B1205.1292S219
Open Access | Editorial and Publishing Policies | Cite | Mendeley | Indexing and Abstracting
© The Authors. Blue Eyes Intelligence Engineering and Sciences Publication (BEIESP). This is an open-access article under the CC-BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/)
Abstract: In this work, we have assessed the performances of ten density functionals for the bond length, vibrational frequency and bond dissociation energy values of first row transition metal fluorides (TMFs). The selected density functionals are, TPSSh, B3LYP, B97, PBE0, ɷB97X, ɷB97X-D, M05, M05-2X, M06 and M06-2X respectively. The obtained results are in agreement with the previous experimental or theoretical results. From this study, it is found that the mean deviation in the metal-fluoride bond length is in the range of 0.01−0.06 Å and the mean deviation in the metal-fluoride bond energy is in the range of 0.16−0.74 eV. Based on this study, we suggest that the B3LYP, TPSSh, B97 and PBE0 functionals can produce good results for selected metal fluoride systems and will be recommended for the above systems.
Keywords: Metal Fluorides, Benchmark Study, Density Functionals, Minnesota Density Functionals, Bond Dissociation Energy.
Scope of the Article: Metallurgy