Tutton salt (NH4)2Zn(SO4)2(H2O)6: thermostructural, spectroscopic, Hirshfeld surface, and DFT investigations
Computational studies using Hirshfeld surfaces and void analysis are conducted to identify and quantify the intermolecular contacts occurring in the crystal structure. Furthermore, geometry optimization calculations are performed based on density functional theory (DFT) using the PBE functional and norm-conserving pseudopotentials implemented in the Cambridge Serial Total Energy Package (CASTEP). The primitive unit cell optimization was conducted using the Broyden-Fletcher-Goldfarb-Shanno (BFGS) algorithm. The electronic properties of band structure and density of states, and vibrational modes of the optimized crystal lattice are calculated and analyzed.
Authors
- Kamila R. Abreu (ORCID: https://orcid.org/0000-0003-1583-3630)
- Luiz F. L. da Silva (ORCID: https://orcid.org/0000-0003-0811-8065)
- Jailton Romão Viana (ORCID: https://orcid.org/0000-0002-8790-0217)
- João G. de Oliveira Neto (ORCID: https://orcid.org/0000-0001-7576-1400)
- Mateus R. Lage (ORCID: https://orcid.org/0000-0002-4810-0479)
- Adenílson O. dos Santos (ORCID: https://orcid.org/0000-0002-2248-5104)
- Rossano Lang (ORCID: https://orcid.org/0000-0001-6499-4700)
- Stanislav R. Stoyanov (ORCID: https://orcid.org/0000-0002-1878-4216)
- Francisco F. de Sousa (ORCID: https://orcid.org/0000-0003-3413-5520)
Institutions
- Natural Resources Canada (CA)
- Instituto Federal de Educação, Ciência e Tecnologia do Pará (BR)
- Universidade Federal do Maranhão (BR)
- Universidade Federal do Pará (BR)
- Federal Police of Brazil (BR)
- Universidade Federal de São Paulo (BR)
Publication Details
- Journal
- Journal of Molecular Modeling
- Published
- 2024-09-17
- DOI
- https://doi.org/10.1007/s00894-024-06089-7
- Citations
- 22
- Primary Topic
- Solid-state spectroscopy and crystallography
- Type
- article
- Field-Weighted Citation Impact
- 2.58
Funders
- Government of Canada
- Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
- Conselho Nacional de Desenvolvimento Científico e Tecnológico
- Fundação de Amparo à Pesquisa e ao Desenvolvimento Científico e Tecnológico do Maranhão
- Natural Resources Canada