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pro vyhledávání: '"Tshegofatso M, Phaahla"'
Autor:
H. R. Chauke, Charles Richard Catlow, Scott M. Woodley, Phuti E. Ngoepe, Tshegofatso M. Phaahla, Alexey A. Sokol
Publikováno v:
South African Journal of Chemistry; Vol. 74 (2021); 17–22
Molecular dynamics simulations were performed to investigate the stability with respect to increasing the simulated temperature from 300 to 2400 K of an isolated cluster composed of 32 titanium atoms. The interatomic interactions were modelled using
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ef42faf973248e9d7855103ad0284be8
https://www.ajol.info/index.php/sajc/article/view/240973
https://www.ajol.info/index.php/sajc/article/view/240973
Autor:
Tomas, Lazauskas, Alexey A, Sokol, John, Buckeridge, C Richard A, Catlow, Susanne G E T, Escher, Matthew R, Farrow, David, Mora-Fonz, Volker W, Blum, Tshegofatso M, Phaahla, Hasani R, Chauke, Phuti E, Ngoepe, Scott M, Woodley
Publikováno v:
Physical chemistry chemical physics : PCCP. 20(20)
We have performed a genetic algorithm search on the tight-binding interatomic potential energy surface (PES) for small TiN (N = 2-32) clusters. The low energy candidate clusters were further refined using density functional theory (DFT) calculations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::65bef30ecb86f7051c0decd070f974f8
https://pubmed.ncbi.nlm.nih.gov/29744486
https://pubmed.ncbi.nlm.nih.gov/29744486