62 citations · 109 across the 5 of their papers we have counts for
5 papers
Spin Filter Properties of Armchair Graphene Nanoribbons with Substitutional Fe Atoms
Frank Hagelberg, Alexander Kaiser, Ivan Sukuba +1
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-eq…
The CH3SH molecule deposited on Cu(111) and deprotonation
Jian-Ge Zhou, Quinton L. Williams, Frank Hagelberg
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.…
Headgroup dimerization in methanethiol monolayers on the Au(111) surface: a density functional theory study
Jian-Ge Zhou, Quinton L. Williams, Frank Hagelberg
A long-standing controversy related to the dimer pattern formed by S atoms in methanethiol () on the Au(111) surface has been resolved using density functional theory. Fo…
Do methanethiol adsorbates on the Au(111) surface dissociate?
Jian-Ge Zhou, Frank Hagelberg
The interaction of methanethiol molecules CHSH with the Au(111) surface is investigated, and it is found for the first time that the S-H bond remains intact when the methanet…
Coverage dependence of the 1-propanol adsorption on the Si(001) surface and fragmentation dynamics
Jian-Ge Zhou, Frank Hagelberg, Chuanyun Xiao
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-pr…