Download SD1-Derosa-2014NSFAnnualRep

2014 NSF Annual Report Template
Color convention: Black text: From NSF. Blue text: Our comments/suggestions.
The text for the report (taken from the sections below) will be copied and pasted into text boxes
on research.gov. Data fields and text entry boxes support only ASCII characters: Greek letters,
mathematical equations, images, and so-called “rich” text (including bold, italic, underline,
superscript, subscript, strikethrough, etc.) are not supported.
Each reporting group should send a plain ASCII text file:
SD1: DiTusa and Jarrell
SD2: Lawrence and Collin
SD3: Hank and Dorel
CTCI: Koppelman and Sumeet
EEWD: Pedro, Juana, Noshir, Leigh, and Alicia
BoR: Jim Gershey, Mike Khonsari
Report from: ___________ (SD1, SD2, SD3, CTCI, EEWD, BoR)
1. Accomplishments
1.1. What are the major goals of the project?
To determine the electron transport properties of magnetic single molecules
1.2.
What was accomplished under these goals?
1.2.1. Major activities
Simulation of the effect of the topology of molecule-contact junction on the electron transport in
matallocarborane-containing molecules. Study of the effect of the core metal atom in the
conductive properties of the molecule
1.2.2. Specific Objectives
1. Determine the effect of a stretched junction and linking site in molecular conductivity.
2. Study the effect of linking atom in molecular conductivity.
3. Study the effect of the spin state in molecular conductivity
1.2.3. Significant Results
1. It was observed that conductivity initially increase as the junction becomes weaker, either by
stretching the junction distance or by bonding in an unfavorable site. This is due to a shift of
a conductive orbital towards the Fermi level.
2. C-Au link is observed to be a more conductive link than the commonly used S-Au link due to
the larger number of orbitals at the junction.
3. Using Fe as a central metal we tested the effect of spin state observing two distinctive
conduction properties between different spin states
1.2.4. Key Outcomes or other Accomplishments
This may include a summary of the progress made relative to the Strategic Plan, including
numerical estimates of completion of goals. Address the numbers of publications, conference
proceedings, presentations, etc., made for each research theme during the reporting period.
We will have those numbers after the data provided by the faculty and participants via OASIS is
cleaned.
Budget: ~8000 characters including spaces (2000 for each SD, CTCI).
1.3.
What opportunities for training and professional development has the project
provided?
Two MS students graduated working on this project. Two summer students and a senior
research project also benefitted from this project
1.4. How have the results been disseminated to the communities of interest?
 Effect of Metal-Molecule Interface in the I-V Characteristicds of Thiophenes Containing
Cobalta(bisdicarbollide). Anjana Paudyal, Sujit Poudel, Bala Ramchandran, and Pedro
Derosa. Submitted to the Journal of Physical Chemistry C. 2014
 Effect of Clips atoms in the I-V characteristics of Thiophenes Containing Cobalt
(Bisdicarbollide). In preparation 2014
 Effect of the Contact-Molecular Junction in the I-V Charateristics of a Thiophene Containing
Cobalt (Bisdicarbollide). A Study at an Atomic Resolution. Master Thesis, Anjana Paudyal
Fall 2013
 Study of Electron Transport Characteristics of Metallo Bisdicarbollide with Thiophene
Oligomers. Master Thesis, Neelima Ranjitkar, Winter 2014
 Effect of 𝜋-Orbital Bonding in the Conduction Characteristics of MetalloCarboranecontaining Thiophene Molecules. Senior research project, Sean Mullins, 2014
 Simulation of Electron Transport in Carborane-Containing Thiphene Oligomers. Pedro
Derosa, Anjana Paudyal, and Bala Ramachandran. Gordon Research Conference:
Electronic Processes in Organic Materials. Lucca (Barga), Italy May 4-9, 2014
1.5. What do you plan to do during the next reporting period to accomplish the goals?
We will complete the calculation of conductivity as function of spin state. We will consider other
linking atoms and their effect in conductivity. We will seek collaboration with LSU to use go
study larger systems.
2. Impact – What is the impact of the project? How has it contributed?
2.1. What is the impact on the development of the principal discipline(s) of the project?
Molecular electronics has been for years a candidate to complement semiconductor electronics,
understanding conduction properties of novel system increases the options. Particularly
molecular switches and memory units.
2.2.
What is the impact on other disciplines?
2.3. What is the impact on the development of human resources?
Participation in this project give students the opportunity to be exposed to an intrinsically
multidisciplinary field that includes electrical engineering, physics, chemistry, computer science.
2.4.
What is the impact on physical resources that form infrastructure?
2.5.
What is the impact on institutional resources that form infrastructure?
2.6.
What is the impact on information resources that form infrastructure?
2.7.
What is the impact on technology transfer?
2.8.
What is the impact on society beyond science and technology?