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STM Image Simulation: Effect of the Number of Tunneling States and the Isosurface Value

Published online by Cambridge University Press:  01 February 2011

Juan Radilla ,
Marcelo Galván ,
Yolanda Trinidad-Reyes  and
Nikola Batina
Juan Radilla
Affiliation:
Area de Fisicoquímica Teórica, Departamento de Química, División de Ciencias Básicas e, Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco No. 186, Col. Vicentina, CP 09340, México, D. F., México.
Marcelo Galván
Affiliation:
Area de Fisicoquímica Teórica, Departamento de Química, División de Ciencias Básicas e, Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco No. 186, Col. Vicentina, CP 09340, México, D. F., México.
Yolanda Trinidad-Reyes
Affiliation:
Laboratorio de Nanotecnología, e Ingeniería Molecular, Area de Electroquímica, Departamento de Química, División de Ciencias, Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco No. 186, Col. Vicentina, CP 09340, México, D. F., México.
Nikola Batina
Affiliation:
Laboratorio de Nanotecnología, e Ingeniería Molecular, Area de Electroquímica, Departamento de Química, División de Ciencias, Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco No. 186, Col. Vicentina, CP 09340, México, D. F., México.
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Abstract

In this work, Scanning Tunneling Microscopy (STM) images were simulated for the organic molecule 3,4,9,10 perylenetetracarboxylic dianhydride (PTCDA) to study the effect of the number of tunneling states and the integrated Local Density of States (LDOS) isosurface value. Local Density Approximation of Density Functional Theory (DFT-LDA) calculations were performed to achieve the simulated images under the Tersoff and Hamann approximation. The number of tunneling states has a strong effect on the image appearance of the patterns. Intermediate isosurface values for the integrated LDOS produce good resolution and matching in relation to the experimental STM image. Both parameters seem to be of significant importance for STM image simulation.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 838: Symposium O – Scanning Probe and Other Novel Microscopies of Local Phenomena in Nanostructured Materials , 2004 , O10.1
Copyright
Copyright © Materials Research Society 2005

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References

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