Coverage dependence of the 1-propanol adsorption on theSi(001)surface and fragmentation dynamics

Abstract

The geometric, electronic, energetic, and dynamic properties of 1-propanol adsorbed on the

Headgroup dimerization in methanethiol monolayers on the Au(111) surface: A density functional theory study

“…1a) is employed as an Au(111) supercell [5], corresponding to 12 Au atoms per layer. The Au atoms in the top three atomic layers are allowed to relax, while those in the bottom layer are fixed to simulate bulk-like termination [21]. The vacuum region comprises seven atomic layers, which exceeds substantially the extension of the methanethiol molecule.…”

Chemical manipulation of multifunctional hydrocarbons on silicon surfaces

“…Interestingly, because of the success of cluster models in the description of the Si(100)-2×1 surface, slab computations involving this silicon face are somewhat scarce. In the realm of molecule surface interactions, slab models of silicon are primarily used when one wants to examine the processes of self-assembly [6], the effect of coverage on the system [7][8][9][10][11], interactions with multiple reactive sites [12][13][14][15][16][17][18][19][20], or to generate theoretically predicted STM images [19][20][21][22][23], especially when the molecule interacts with multiple reactive sites. Slab models consist of a supercell, which is a representative piece of the surface, that is replicated periodically in two dimensions.…”

Do Methanethiol Adsorbates on the Au(111) Surface Dissociate?

“…12 Au atoms per layer, a total of 48 Au atoms. The Au atoms in the top three atomic layers are allowed to relax, while the Au atoms in the bottom layer are fixed to simulate bulk-like termination [14]- [15]. The vacuum region comprises seven atomic layers.…”