Ludwig BartelsProfessor of ChemistryChemistry Dept bartels@ucr.edu(951) 827-2041
Collaborative Research: Modeling & Model Systems for Adsorbate Behavior in Lateral Confinement
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AWARD NUMBER
006407-002
FUND NUMBER
21190
STATUS
Closed
AWARD TYPE
3-Grant
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AWARD EXECUTION DATE
8/29/2013
BEGIN DATE
9/1/2013
END DATE
8/31/2016
AWARD AMOUNT
$150,000
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Sponsor Information
SPONSOR AWARD NUMBER
SPONSOR
SPONSOR TYPE
FUNCTION
Organized Research
PROGRAM NAME
Proposal Information
PROPOSAL NUMBER
13040370
PROPOSAL TYPE
New
ACTIVITY TYPE
Basic Research
PI Information
PI
Bartels, Ludwig
PI TITLE
Other
PI DEPTARTMENT
Chemistry
PI COLLEGE/SCHOOL
College of Nat & Agr Sciences
CO PIs
Project Information
ABSTRACT
In this project, funded by the Macromolecular, Supramolecular and Nanochemistry Program of the
Chemistry Division, Prof. Theodore L. Einstein of University of Maryland and Prof. Ludwig Bartels of
the University of California, Riverside, and their students will use a combination of scanning tunneling
microscopy and methods of statistical mechanics, especially Monte Carlo simulations and lattice-gas
modeling, to understand the formation of large regular self-organized networks of acene-related
molecules on substrates with prominent metallic surface states and the role of the resulting nanoscale
pores in providing boundaries that modify the arrangements and reactions of small adsorbates like CO
therein. With international collaborators we will test theories of modification (from large surfaces) key
reaction rates because of altered entropy of mixing in the confined pores and will study the relation of the
superstructure to the surface state on the close-packed face of the copper substrate and investigate the
corrections to a simple picture of dot-induced pore formation. We will also take advantage of research in
two dimensional (2D) materials dominated by electronic states with many similarities to metallic surface
states.
This project will provide state of the art modeling and/or laboratory experiences for graduate and
undergraduate students who will be learning the techniques of scanning probe microscopy and
complementary Monte Carlo simulations and calculations of correlation functions, as well as ab initio
electronic structure calculations to help parameterize the statistical mechanical studies. The project
consists of an exploration of the formation of regular porous superstructures by organic molecules on
substrates with slowly decaying 2D electronic states. The validation of the novel explanation of pore
stabilization by 2D quantum-dot-like states will be pursued. The impact of such states on the distribution
of small adsorbates (especially carbon monoxide) within the pore will be scrutinized. Calculations of
associated parameters will require use of the latest advances in incorporating van der Waals interactions
into density functional theory computations. Through leadership by a theorist experienced in statistical
physics, this project will foster systematic perspective, deeper understanding and faster testing of results
for phase and pattern formation and predictions promising alternative substrates and adsorbates. The
proposed work is expected to have impact on industrial methodologies and society at large by providing
access to large arrays of identical nanoscale cells in which one can do the experimental equivalent of
parallel computation. Control of such structures will allow tuning of cell sizes to select for favorable
configurations and enhance particular reactions, as well as to explore natural fluctuations. The work will
also provide opportunities for educational and outreach activities with proven broad national,
international and societal impact.(Abstract from NSF)
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