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Field-induced electron density redistribution at carbon surface: many body effects

Petro P. Kostrobiy 1Bogdan M. Markovych 1Yuri Suchorski 2

1. Lviv National University of Technology, Stefan Bandera str.12, Lviv UA-79013, Ukraine
2. Otto-von-Guericke-Universitaet Magdeburg, Chemisches Institut, Universitaetsplatz 2, Magdeburg D-39106, Germany


Increasing interest to the field emission applications of the carbon nanotubes and other nanosized carbon formations stimulates the theoretical studies of the electron density distributions near the carbon surfaces. In present contribution a new approach is proposed for the calculations of the field-free and field-modified electron density distributions at a semi-infinite carbon crystal using the functional integration method [1]. This approach allows correct considering of the exchange-correlation effects and makes possible the proper field-effect account for broad field ranges without to use the perturbation theory. The electron-ion interaction is described by a nonlocal model pseudopotential of Kleinman-Bylander type.
The results of calculations are compared to the field-ion microscopic measurements of local electrostatic fields in the immediate vicinity of individual surface atoms. The implications of the obtained results on the particular fields of nanotechnology and heterogeneous catalysis, are discussed.
[1] P.P.Kostrobiy, B.M.Markovych, Condensed Matter Physics, 6 (2003) 347


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Presentation: Poster at E-MRS Fall Meeting 2006, Symposium B, by Petro P. Kostrobiy
See On-line Journal of E-MRS Fall Meeting 2006

Submitted: 2006-06-14 13:52
Revised:   2009-06-07 00:44