Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Osiris Salas"'
Publikováno v:
Crystals, Vol 13, Iss 4, p 682 (2023)
Using density functional theory (DFT), we performed first-principles calculations of the electrical conductivity, optical absorption, and reflectivity for the 2D carbides SnC and NbC. We calculated the electronic energy band structure of the material
Externí odkaz:
https://doaj.org/article/b4c46fce075c45e6b3ea1e183a4fba4a
Publikováno v:
Crystals, Vol 12, Iss 1, p 45 (2021)
Using first-principles molecular dynamics (FPMD) simulations at atmospheric pressure and 300 K, we investigated the adsorption of the molecules CO and CO2 on each of the surfaces of the 2D materials MoP2 and NbP2. We found that both surfaces adsorbed
Externí odkaz:
https://doaj.org/article/fdb0aaaf1b1c48829279b7bf3fdf92c1
Publikováno v:
Crystals, Vol 8, Iss 5, p 208 (2018)
We used density functional theory to study the adsorption of a molecular cluster of lithium niobate (LiNbO3) on a graphene layer. The cluster size is about 1.2 nm, and it has 11 molecules. We optimized the cluster, and then we calculated its interact
Externí odkaz:
https://doaj.org/article/f863410ede6b42268521488021745fc2
Publikováno v:
Crystals, Vol 8, Iss 5, p 208 (2018)
Crystals; Volume 8; Issue 5; Pages: 208
Crystals; Volume 8; Issue 5; Pages: 208
We used density functional theory to study the adsorption of a molecular cluster of lithium niobate (LiNbO3) on a graphene layer. The cluster size is about 1.2 nm, and it has 11 molecules. We optimized the cluster, and then we calculated its interact
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::449bc7d305481dc1cdb9ed5b856f3263
https://doi.org/10.3390/cryst8050208
https://doi.org/10.3390/cryst8050208