We present a method for calculation of the potential and related physical quantities experienced by a particle traversing an aligned periodic complex atomic structure. Classical physics equations and the expansion of periodic functions as a Fourier series have been used for the calculation. Based on this method, we have developed the ECHARM program, which calculates one- and two-dimensional averaged physical quantities of interest along the main axes of any orthorhombic and tetragonal structure. For the case of cubic symmetry, the calculation holds for any orientation. Complex structures such as zeolites have been worked out to show the capability of the program. © 2010 The American Physical Society.

Calculation of the potential for interaction of particles with complex atomic structures

BAGLI, Enrico;GUIDI, Vincenzo;
2010

Abstract

We present a method for calculation of the potential and related physical quantities experienced by a particle traversing an aligned periodic complex atomic structure. Classical physics equations and the expansion of periodic functions as a Fourier series have been used for the calculation. Based on this method, we have developed the ECHARM program, which calculates one- and two-dimensional averaged physical quantities of interest along the main axes of any orthorhombic and tetragonal structure. For the case of cubic symmetry, the calculation holds for any orientation. Complex structures such as zeolites have been worked out to show the capability of the program. © 2010 The American Physical Society.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11392/1386015
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