skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Adsorption of transition metal adatoms on h -BN/Rh(111): Implications for nanocluster self-assembly

Authors:
; ; ; ; ORCiD logo
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1416653
Grant/Contract Number:
SC0001058; AC02-05CH11231
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Catalysis Today
Additional Journal Information:
Journal Volume: 280; Journal Issue: P2; Related Information: CHORUS Timestamp: 2018-01-11 18:27:52; Journal ID: ISSN 0920-5861
Publisher:
Elsevier
Country of Publication:
Netherlands
Language:
English

Citation Formats

McKee, William C., Patterson, Matthew C., Frick, Jordan R., Sprunger, Phillip T., and Xu, Ye. Adsorption of transition metal adatoms on h -BN/Rh(111): Implications for nanocluster self-assembly. Netherlands: N. p., 2017. Web. doi:10.1016/j.cattod.2016.09.030.
McKee, William C., Patterson, Matthew C., Frick, Jordan R., Sprunger, Phillip T., & Xu, Ye. Adsorption of transition metal adatoms on h -BN/Rh(111): Implications for nanocluster self-assembly. Netherlands. doi:10.1016/j.cattod.2016.09.030.
McKee, William C., Patterson, Matthew C., Frick, Jordan R., Sprunger, Phillip T., and Xu, Ye. Wed . "Adsorption of transition metal adatoms on h -BN/Rh(111): Implications for nanocluster self-assembly". Netherlands. doi:10.1016/j.cattod.2016.09.030.
@article{osti_1416653,
title = {Adsorption of transition metal adatoms on h -BN/Rh(111): Implications for nanocluster self-assembly},
author = {McKee, William C. and Patterson, Matthew C. and Frick, Jordan R. and Sprunger, Phillip T. and Xu, Ye},
abstractNote = {},
doi = {10.1016/j.cattod.2016.09.030},
journal = {Catalysis Today},
number = P2,
volume = 280,
place = {Netherlands},
year = {Wed Feb 01 00:00:00 EST 2017},
month = {Wed Feb 01 00:00:00 EST 2017}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1016/j.cattod.2016.09.030

Save / Share:
  • On the basis of high resolution STM images and DFT modeling, we have resolved low- and high-coverage structures of methylthiolate (CH3S) self-assembled on the Au(111) surface. The key new finding is that the building block of all these structures has the same stoichiometry of two thiolate species joined by a gold adatom. The self-arrangement of the methylthiolate?adatom complexes on the surface depends critically on their stereochemical properties. Variations of the latter can produce local ordering of adatom complexes with either (3 x 4) or (3 x 4{radical}3) periodicity. A possible structural connection between the (3 x 4{radical}3) structure and commonlymore » observed ({radical}3 x {radical}3)R30{sup o} phase in methylthiolate self-assembled monolayers is developed by taking into account the reduction in the long-range order and stereochemical isomerization at high coverage. We also suggest how the observed self-arrangements of methylthiolate may be related to the c(4 x 2) phase of its longer homologues.« less
  • Self-assembly of benzenethiol at low coverage on Au(111) was studied using low-temperature scanning tunneling microscopy. Phenylthiolate species (PhS), formed by thermal dehydrogenation of the parent PhSH molecule, was found to self-assemble into surface- bonded complexes with gold adatoms. Each such complex involves two PhS species and one gold adatom. The PhS-species form either cis- or trans-geometry relative to each other. At a higher coverage the complexes coalesce, most likely due to the formation of weak C- H..S hydrogen bonds facilitated by the spatial arrangement of the PhS-groups. Our findings thus establish that the self-assembly of arenethiols on Au(111) surface ismore » driven by gold adatom chemistry, which has recently been found to be the key ingredient in the self- assembly of alkanethiols on gold.« less
  • The geometric and spin-resolved electronic structure of a h-BN adsorbed Ni(111) surface has been investigated by density functional theory calculations. Two energy minima (physisorption and chemisorption) are obtained when the dispersive van der Waals correction is included. The geometry of N atom on top site and B atom on fcc site is the most energetically favorable. Strong hybridization with the ferromagnetic Ni substrate induces considerable gap states in the h-BN monolayer. The induced π* states are spin-polarized.