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Nature of hydride and halide encapsulation in Ag8 cages: insights from the structure and interaction energy of [Ag8(X){S2P(OiPr)2}6]+ (X = H-, F-, Cl-, Br-, I-) from relativistic DFT calculations.

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Title: Nature of hydride and halide encapsulation in Ag8 cages: insights from the structure and interaction energy of [Ag8(X){S2P(OiPr)2}6]+ (X = H-, F-, Cl-, Br-, I-) from relativistic DFT calculations.
Authors: Guajardo Maturana R; Universidad SEK, Facultad de Ciencias de la Salud, Instituto de Investigación Interdisciplinaren Ciencias Biomédicas SEK (I3CBSEK) Chile, Fernando Manterola 0789, Providencia, Santiago, Chile., Ortolan AO; Departamento de Química, Universidade Federal de Santa Catarina, Campus Universitário Trindade, CP 476, Florianópolis, SC, 88040-900, Brazil. giovanni.caramori@ufsc.br., Rodríguez-Kessler PL; Laboratorio de Química Inorgánica y Materiales Moleculares, Facultad de Ingenieria, Universidad Autonoma de Chile, Llano Subercaceaux 2801, San Miguel, Santiago, Chile. alvaro.munoz@uautonoma.cl., Caramori GF; Departamento de Química, Universidade Federal de Santa Catarina, Campus Universitário Trindade, CP 476, Florianópolis, SC, 88040-900, Brazil. giovanni.caramori@ufsc.br., Parreira RLT; Núcleo de Pesquisa em Ciências Exatas e Tecnológicas, Universidade de Franca, Franca, SP, 14404-600, Brazil. renato.parreira@unifran.edu.br., Muñoz-Castro A; Laboratorio de Química Inorgánica y Materiales Moleculares, Facultad de Ingenieria, Universidad Autonoma de Chile, Llano Subercaceaux 2801, San Miguel, Santiago, Chile. alvaro.munoz@uautonoma.cl.
Source: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2021 Dec 22; Vol. 24 (1), pp. 452-458. Date of Electronic Publication: 2021 Dec 22.
Publication Type: Journal Article
Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Electronic Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE; PubMed not MEDLINE
Database: MEDLINE Ultimate
Description
ISSN:1463-9084
DOI:10.1039/d1cp04249a