Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Ling-Yan Ai"'
Publikováno v:
Chemical Physics Letters. 816:140392
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e7531eefab47cde06fe47f4346ea09b9
https://doi.org/10.1016/j.cplett.2023.140392
https://doi.org/10.1016/j.cplett.2023.140392
Publikováno v:
International Journal of Hydrogen Energy. 44:28235-28241
Based on the first-principles density functional theory, we proposed a stable icosahedral B12-containing core-shell structure of B12@Mg20Al12. The vibrational frequency analysis and the molecular dynamics (MD) simulations indicate the good stability
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6ce986b60e64b230adf08f4b85b688bb
https://doi.org/10.1016/j.ijhydene.2019.09.080
https://doi.org/10.1016/j.ijhydene.2019.09.080
Publikováno v:
The Journal of Physical Chemistry C. 123:17639-17643
A stable core–shell Mg20B24 structure has been constructed and investigated using first-principles calculations. This molecule consists of a boron icosahedron core with an Ih symmetry and a pentaki...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8c45fd47338a085f30167658d79ab39b
https://doi.org/10.1021/acs.jpcc.8b12141
https://doi.org/10.1021/acs.jpcc.8b12141
Publikováno v:
Computational Materials Science. 213:111677
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4e96e7d9ea08f51bb06164a3e64bc22b
https://doi.org/10.1016/j.commatsci.2022.111677
https://doi.org/10.1016/j.commatsci.2022.111677
Publikováno v:
Scientific Reports, Vol 8, Iss 1, Pp 1-8 (2018)
A stable T h -symmetry Ti12C68 cage was systemically investigated using density functional theory. The structure of Ti12C68 is a hollow cage with twelve TiC13 subunit of three pentagons and one hexagon. The calculated frequencies are in the range 95.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b5b2f58ae3e0c1d96624ebe4d9a63e88
http://link.springer.com/article/10.1038/s41598-018-22381-y
http://link.springer.com/article/10.1038/s41598-018-22381-y
Publikováno v:
Solid State Communications. 253:1-5
The stability and electronic structures of copper silicide nanotubes (CuSiNTs) are calculated using first-principles density functional theory. Here these CuSiNTs of various different diameters, chiral vectors and morphologies were obtained by rollin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c8359078a97aeb01a9fc7a7ff60b8e4e
https://doi.org/10.1016/j.ssc.2017.01.023
https://doi.org/10.1016/j.ssc.2017.01.023
Publikováno v:
The Journal of Physical Chemistry A. 120:6303-6308
A stable hollow copper silicide cage with Ih symmetry, Cu20Si12, constituted of a copper dodecahedron and a silicon icosahedron, was investigated using density functional theory. Molecular dynamics simulations show that Cu20Si12 retains its geometric
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::04d1c128a5d99c43e28a84a40b9091d7
https://doi.org/10.1021/acs.jpca.6b05258
https://doi.org/10.1021/acs.jpca.6b05258
Publikováno v:
Computational and Theoretical Chemistry. 1188:112939
Using density functional theory computations, we investigated the doping characteristics of the transition metals (Mn) and group III/V elements in the stanene monolayers. The substitutional doping of atoms is described based on the electronic band st
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9f0a5db41e7422d5fe6a40b65784cc86
https://doi.org/10.1016/j.comptc.2020.112939
https://doi.org/10.1016/j.comptc.2020.112939
Publikováno v:
Inorganic Chemistry Communications. 116:107886
We scrutinized the potential application of a BC2N nanotube as an anode material for the Na-ion batteries (NIBs) using B3LYP-gCP-D3/6-31G* model chemistry. Two kinds of hexagonal rings (B2C2N2 (α) and BC4N (β)) are identified, being nonaromatic bas
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b5d449434aedba184c25d81d8584288b
https://doi.org/10.1016/j.inoche.2020.107886
https://doi.org/10.1016/j.inoche.2020.107886
Publikováno v:
Scientific Reports
A stable Th-symmetry Ti12C68 cage was systemically investigated using density functional theory. The structure of Ti12C68 is a hollow cage with twelve TiC13 subunit of three pentagons and one hexagon. The calculated frequencies are in the range 95.1
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::001ec2ac70df4657083e9258e5471134
https://pubmed.ncbi.nlm.nih.gov/29520030
https://pubmed.ncbi.nlm.nih.gov/29520030