Computer modeling in an electric field: Nanometric design with scanning tunneling microscope

Details Computer modeling in an electric field: Nanometric design with scanning tunneling microscope Computer modeling in an electric field: Nanometric design with scanning tunneling microscope

Aug 1994

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1994jbis...47..325s&link_type=abstract

British Interplanetary Society, Journal (ISSN 0007-094X), vol. 47, no. 8, p. 325-330

Statistics

Computation

Computational Chemistry, Computerized Simulation, Electric Fields, Microminiaturization, Molecular Dynamics, Molecular Structure, Quantum Chemistry, Scanning Tunneling Microscopy, Benzene, Computer Programs, Computerized Simulation, Diamond Films, Graphite, Mathematical Models, Nitrogen Compounds

Scientific paper

New computational chemistry software facilities were applied to the problem of modeling, on a computer monitor screen, what is going on under the tip of a scanning tunneling microscope (STM). The software, designed recently to perform statistical (structural) and dynamical (vibrational) calculations in the presence of an external electric field, was applied to the investigation of both molecular and cluster systems: two N-containing molecules, a benzene molecule three polyatomic clusters as the models respectively of a pure, of an implanted and of an oxidized graphite film, and a diamond-like hydrogenated carbon cluster. Results show that the software employed allows STM images to be reproduced and chemical transformations occurring under the STM tip to be traced, so that nanomaterial science - for experimenting and design - can be 'played' on a computer.

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