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Computer modeling of assembly of atoms in an electric field
Author(s) -
Sheka E. F.,
Khavryutchenko V. D.,
Zayetz V. A.
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)57:4<741::aid-qua22>3.0.co;2-1
Subject(s) - scanning tunneling microscope , electric field , field (mathematics) , quantum tunnelling , action (physics) , computer program , nanotechnology , molecule , chemical physics , materials science , chemistry , physics , computer science , condensed matter physics , quantum mechanics , mathematics , pure mathematics , operating system
A computer modeling of events that occurred under the scanning tunneling microscope ( STM ) tip was considered from a chemical standpoint. The DYQUAMOD, semiempirical dynamical‐quantum chemical program system, which well manifested itself in a quantitative studying of nano‐sized objects, was transformed into the DYQUAFIELD program system involving an external electrostatic field. The fields of changeable configurations were simulated by a set of up to 200 point charges. Atomic system modeling was focused on obtaining local electron density ( LED ) as well as on the object chemical transformations caused by the field. This article presents the results of simulating LED of differently originated graphite films, of a field action on a set of stable molecules, and of an irreversible in‐field reconstruction of the diamondlike film surface, which demonstrates a possible nano‐sized memory element creation. © 1996 John Wiley & Sons, Inc.