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Theoretical studies of a hydrogen abstraction tool for nanotechnology

Musgrave, Charles B. and Perry, Jason K. and Merkle, Ralph C. and Goddard, William A., III (1991) Theoretical studies of a hydrogen abstraction tool for nanotechnology. Nanotechnology, 2 (4). pp. 187-195. ISSN 0957-4484. doi:10.1088/0957-4484/2/4/004. https://resolver.caltech.edu/CaltechAUTHORS:MUSnanotech91

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Abstract

In the design of a nanoscale, site-specific hydrogen abstraction tool, the authors suggest the use of an alkynyl radical tip. Using ab initio quantum-chemistry techniques including electron correlation they model the abstraction of hydrogen from dihydrogen, methane, acetylene, benzene and isobutane by the acetylene radical. By conservative estimates, the abstraction barrier is small (less than 7.7 kcal mol^-1) in all cases except for acetylene and zero in the case of isobutane. Thermal vibrations at room temperature should be sufficient to supply the small activation energy. Several methods of creating the radical in a controlled vacuum setting should be feasible. The authors show how nanofabrication processes can be accurately and inexpensively designed in a computational framework.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1088/0957-4484/2/4/004DOIArticle
ORCID:
AuthorORCID
Musgrave, Charles B.0000-0002-5732-3180
Goddard, William A., III0000-0003-0097-5716
Additional Information:© Institute of Physics and IOP Publishing Limited 1991. Received 8 January 1991, accepted for publication 22 April 1991. We gratefully acknowledge the useful discussions with K Eric Drexler, Siddharth Dasgupta and Erik P Bierwagen. CBM was supported by a Department of Defense National Defense Science and Engineering Grant (NDSEG) fellowship and JKP was partially supported by a BP America fellowship. This research was partially supported by the Xerox Corporation. The facilities of the Materials and Molecular Simulations Center were supported by grants from NSF (NSF-CHE-9100284) and ONR/NRL, and by grants from Allied-Signal, BP America, Asahi Chemical, Asahi Glass, General Electric, General Motors, Chevron and Xerox.
Funders:
Funding AgencyGrant Number
National Defense Science and Engineering Graduate (NDSEG) FellowshipUNSPECIFIED
BP AmericaUNSPECIFIED
Xerox CorporationUNSPECIFIED
NSFCHE-9100284
Office of Naval Research (ONR)UNSPECIFIED
Naval Research LaboratoryUNSPECIFIED
Allied-SignalUNSPECIFIED
Asahi ChemicalUNSPECIFIED
Asahi GlassUNSPECIFIED
General ElectricUNSPECIFIED
General MotorsUNSPECIFIED
Chevron CorporationUNSPECIFIED
Issue or Number:4
DOI:10.1088/0957-4484/2/4/004
Record Number:CaltechAUTHORS:MUSnanotech91
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:MUSnanotech91
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:655
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:12 Sep 2005
Last Modified:08 Nov 2021 19:04

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