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Investigating the electronic properties of silicon nanosheets by first-principles calculations.
J Mol Model. 2012 May;18(5):2147-52. doi: 10.1007/s00894-011-1235-9. Epub 2011 Sep 25.
J Mol Model. 2012.
PMID: 21947417
Two configurations were explored: one corresponding to a defect-free layer (h-Si), and the other to a layer with defects (d-Si), both of which were in the armchair geometry. These sheets contained clusters of the C(n)H(m) type. We also investigated the effects of do …
Two configurations were explored: one corresponding to a defect-free layer (h-Si), and the other to a layer with defects (d-Si), both …
Studies of hydrogen sulfide and ammonia adsorption on P- and Si-doped graphene: density functional theory calculations.
Comparán Padilla VE, Romero de la Cruz MT, Ávila Alvarado YE, García Díaz R, Rodríguez García CE, Hernández Cocoletzi G.
Comparán Padilla VE, et al.
J Mol Model. 2019 Mar 11;25(4):94. doi: 10.1007/s00894-019-3974-y.
J Mol Model. 2019.
PMID: 30859395
Studies of hydrogen sulfide (H(2)S) and ammonia (NH(3)) adsorption on phosphorus (P) and silicon (Si) doped graphene are performed by ab initio calculations using the periodic density functional theory (DFT). ...
Studies of hydrogen sulfide (H(2)S) and ammonia (NH(3)) adsorption on phosphorus (P) and silicon (Si) doped graphene are performed by …
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