Zobrazeno 1 - 10
of 149
pro vyhledávání: '"Hagelberg, Frank"'
The spin filter capability of a (0,8) armchair graphene nanoribbon with Fe atoms at substitutional sites is investigated by density functional theory in combination with the non-equilibrium Greens function technique. For specific arrangements, a high
Externí odkaz:
http://arxiv.org/abs/1702.02495
We demonstrate for the first time that when a methanethiol adsorbed on the regular Cu(111) surface, the dissociative structure is thermodynamically more stable than the intact one. The computational results show that at low temperature the methanethi
Externí odkaz:
http://arxiv.org/abs/0712.1009
A long-standing controversy related to the dimer pattern formed by S atoms in methanethiol ($CH_{3}SH$) on the Au(111) surface has been resolved using density functional theory. For the first time, dimerization of methanethiol adsorbates on the Au(11
Externí odkaz:
http://arxiv.org/abs/0707.0278
Autor:
Zhou, Jian-Ge, Hagelberg, Frank
The interaction of methanethiol molecules CH$_{3}$SH with the Au(111) surface is investigated, and it is found for the first time that the S-H bond remains intact when the methanethiol molecules are adsorbed on the regular Au(111) surface. However, i
Externí odkaz:
http://arxiv.org/abs/cond-mat/0607658
The geometric, electronic, energetic, and dynamic properties of 1-propanol adsorbed on the Si(001)-2x1 surface are studied from first principles by use of a slab approach. The 1-propanol molecule initially interacts with the Si surface through format
Externí odkaz:
http://arxiv.org/abs/cond-mat/0602680
Autor:
Hagelberg, Frank1 (AUTHOR) hagelber@etsu.edu, Rodrigues Romero, José2 (AUTHOR) Jose.Rodrigues-Romero@student.uibk.ac.at, Probst, Michael2,3 (AUTHOR) Michael.Probst@uibk.ac.at, Khavryuchenko, Oleksiy4 (AUTHOR) alexkhavr@gmail.com
Publikováno v:
ChemistrySelect. 1/20/2021, Vol. 6 Issue 3, p347-358. 12p.
Publikováno v:
In International Journal of Mass Spectrometry 15 May 2014 365-366:225-231