Zobrazeno 1 - 10
of 31
pro vyhledávání: '"Ji-Hai Liao"'
Publikováno v:
AIP Advances, Vol 6, Iss 12, Pp 125112-125112-8 (2016)
Based on ab initio molecular dynamic simulations, we have theoretically investigated the structural stabilities and electronic properties of X22H28 (X=C, Si, and Ge) nanocrystals, as a function of temperature with consideration of vibrational entropy
Externí odkaz:
https://doaj.org/article/c133dbeda7244a3c8c61ffdd0606d053
Publikováno v:
The Journal of Physical Chemistry A. 124:4506-4511
The tunable properties of materials originate from variety of structures; however, it is still a challenge to give an accurate and fast evaluation of stabilities for screening numerous candidates. Herein, we propose an atom classification model to de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cbdfc0f2774fe1226d7f53efe1aad4e6
https://doi.org/10.1021/acs.jpca.0c02431
https://doi.org/10.1021/acs.jpca.0c02431
Publikováno v:
Physical Chemistry Chemical Physics. 22:16236-16243
Two-dimensional boron structures, due to the diversity of properties, attract great attention because of their potential applications in nanoelectronic devices. A series of \ce{TiB_x} ($4\leq x \leq 11$) monolayers are efficiently constructed through
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a7b8c0939923c4e2c642a4c65db37865
https://doi.org/10.1039/d0cp01540g
https://doi.org/10.1039/d0cp01540g
Autor:
Kai Wang, Haolin Jin, Hongye Li, Zhongquan Mao, Lingyun Tang, Dan Huang, Ji-Hai Liao, Jiang Zhang
The recently discovered surface-group-dependent superconductivity in Nb$_2$C-MXene fabricated by the molten salts method is attracting wide attention. However, regarding the superconductivity of Nb$_2$C-MXene with functional F groups (Nb$_2$CF$_x$),
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ab9fbad1703793c2ad3bf997ab820ec1
Publikováno v:
Carbon. 154:140-149
Combining the extended cluster expansion method and the first-principles calculations, we have systematically investigated the structural stabilities of nitrogen doped C60 fullerene. With the structural recognition, we have calculated all possible is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fece07e4173390dab88926aa65ce1e4f
https://doi.org/10.1016/j.carbon.2019.07.086
https://doi.org/10.1016/j.carbon.2019.07.086
Publikováno v:
Physics Letters A. 446:128260
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ad0e79037e0650b8362294ef7ffabd13
https://doi.org/10.1016/j.physleta.2022.128260
https://doi.org/10.1016/j.physleta.2022.128260
Publikováno v:
Journal of the American Chemical Society. 141:3630-3640
We report the discovery of a rule-breaking two-dimensional aluminum boride (AlB6-ptAl-array) nanosheet with a planar tetracoordinate aluminum (ptAl) array in a tetragonal lattice by comprehensive crystal structure search, first-principles calculation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6d8946c2d8786bd3cc21524fc2367332
https://doi.org/10.1021/jacs.8b13075
https://doi.org/10.1021/jacs.8b13075
Autor:
Jia-Yi Lin, Zhong-Jia Chen, Guan-Liang Li, Jiarui Zeng, Yu-Jie Cen, Wen-Qiang Xie, Yin-Hui Peng, Ji-Hai Liao, Xiao-Bao Yang, Yu-Jun Zhao
Publikováno v:
SSRN Electronic Journal.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5207a41817452de035f109820deb31a3
https://doi.org/10.2139/ssrn.3941715
https://doi.org/10.2139/ssrn.3941715
Autor:
Jia-Yi Lin, Zhong-Jia Chen, Guan-Liang Li, Jiarui Zeng, Yu-Jie Cen, Wen-Qiang Xie, Yin-Hui Peng, Ji-Hai Liao, Xiao-Bao Yang, Yu-Jun Zhao
Publikováno v:
Physics Letters A. 432:128010
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::28aa12f8a37be0328360da0b5ce3b5c5
https://doi.org/10.1016/j.physleta.2022.128010
https://doi.org/10.1016/j.physleta.2022.128010
Publikováno v:
Nanoscale. 10:13410-13416
Boron monolayers have been increasingly attractive, while it is still a challenge to understand their structural stabilities, due to electron deficiency and multi-center bonds. In this work, we propose the average electron compensation (AEC) mechanis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::773e7e93abeed98de8e5cdb265024d2c
https://doi.org/10.1039/c8nr01230j
https://doi.org/10.1039/c8nr01230j