Temat: 61.48.Gh - Katalog OPAC zbiorów

Skocz do pozycji: 1.

Tytuł:: Ab Initio Modeling of Graphene Functionalized with Boron and Nitrogen
Autorzy:: Woińska, M.
Milowska, K.
Majewski, J.
Powiązania:: https://bibliotekanauki.pl/articles/1409610.pdf
Data publikacji:: 2012-12
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:: 73.22.Pr
61.48.Gh
81.05.ue
Opis:: We investigate theoretically the electronic properties of graphene functionalized with nitrogen and boron atoms substituted into the graphene monolayer. Our study is based on the ab initio calculations in the framework of the density functional theory. We predict the dependence of the energy band gap, binding energy per atom, and the shift of the Fermi level on the concentration of dopants. Moreover, we examine the influence of the distribution of B/N atoms on the specified properties.
Źródło:: Acta Physica Polonica A; 2012, 122, 6; 1087-1089
0587-4246
1898-794X
Pojawia się w:: Acta Physica Polonica A
Dostawca treści:: Biblioteka Nauki

Artykuł

Skocz do pozycji: 2.

Tytuł:: First Principles Study of Gas Adsorption Dynamics on Pristine and Defected Graphene
Autorzy:: Wlazło, M.
Majewski, J.
Powiązania:: https://bibliotekanauki.pl/articles/1398540.pdf
Data publikacji:: 2016-01
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:: 31.15.E-
61.48.Gh
68.43.-h
Opis:: We present the results of ab initio calculations of gas adsorption processes on graphene. Static density functional theory framework is used to obtain adsorption energies of several species on a Stone-Wales defected graphene monolayer. The Van der Waals interaction is taken into account by a semi-empirical correction. Sites closer to the defect are found to induce stronger adsorption compared to sites further away, where the graphene crystal structure is intact. The Car-Parrinello ab initio molecular dynamics simulations are performed at high temperatures. CH₃ is found to be stably physisorbed or chemisorbed at 300 K.
Źródło:: Acta Physica Polonica A; 2016, 129, 1a; A-142-A-144
0587-4246
1898-794X
Pojawia się w:: Acta Physica Polonica A
Dostawca treści:: Biblioteka Nauki

Artykuł

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