Simulación de adsorción en superficies a partir de cálculos ab initio sobre nano-clusters de átomos de oro

H. Franco, L. Puerta, J. Murgich, Vladimiro Mujica

Research output: Contribution to journalArticle

Abstract

We have studied a nanosystem consisting of an alpha helix thio-polypeptide of high dipole moment chemisorbed on a Au 23 cluster surface with sulfur as the linking atom. We have studied a particularly important geometry where the alpha helix is almost perpendicularly oriented with respect to the gold cluster surface for the two possible directions of the molecular dipole moment. We have performed an ab initio quantum chemical study of this system to determine some characteristic properties such as the electric dipole, spin density and electronic population (DOS) near the Fermi level. For the calculation of the surface DOS we have implemented a new methodology based on an algorithm developed by us to analyze the electronic density. Our results give some clues for the understanding of the changes in the DOS, and the appearance of electronic states with high magnetic moments, during the process of formation of self-assembled monolayers of thio-polypeptide molecules chemically inked to the surfaces of gold clusters. These processes are related to both chemisorption-induced magnetism and spin transport in these systems.

Original languageSpanish
Pages (from-to)317-323
Number of pages7
JournalRevista Mexicana de Fisica
Volume58
Issue number4
Publication statusPublished - 2012

Keywords

  • Ab initio
  • Chemisorption
  • Induced magnetism
  • Nanosystem

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Simulación de adsorción en superficies a partir de cálculos ab initio sobre nano-clusters de átomos de oro. / Franco, H.; Puerta, L.; Murgich, J.; Mujica, Vladimiro.

In: Revista Mexicana de Fisica, Vol. 58, No. 4, 2012, p. 317-323.

Research output: Contribution to journalArticle

@article{920f409d15f9490e934d853292950869,
title = "Simulaci{\'o}n de adsorci{\'o}n en superficies a partir de c{\'a}lculos ab initio sobre nano-clusters de {\'a}tomos de oro",
abstract = "We have studied a nanosystem consisting of an alpha helix thio-polypeptide of high dipole moment chemisorbed on a Au 23 cluster surface with sulfur as the linking atom. We have studied a particularly important geometry where the alpha helix is almost perpendicularly oriented with respect to the gold cluster surface for the two possible directions of the molecular dipole moment. We have performed an ab initio quantum chemical study of this system to determine some characteristic properties such as the electric dipole, spin density and electronic population (DOS) near the Fermi level. For the calculation of the surface DOS we have implemented a new methodology based on an algorithm developed by us to analyze the electronic density. Our results give some clues for the understanding of the changes in the DOS, and the appearance of electronic states with high magnetic moments, during the process of formation of self-assembled monolayers of thio-polypeptide molecules chemically inked to the surfaces of gold clusters. These processes are related to both chemisorption-induced magnetism and spin transport in these systems.",
keywords = "Ab initio, Chemisorption, Induced magnetism, Nanosystem",
author = "H. Franco and L. Puerta and J. Murgich and Vladimiro Mujica",
year = "2012",
language = "Spanish",
volume = "58",
pages = "317--323",
journal = "Revista Mexicana de Fisica E",
issn = "1870-3542",
publisher = "Sociedad Mexicana de Fisica",
number = "4",

}

TY - JOUR

T1 - Simulación de adsorción en superficies a partir de cálculos ab initio sobre nano-clusters de átomos de oro

AU - Franco, H.

AU - Puerta, L.

AU - Murgich, J.

AU - Mujica, Vladimiro

PY - 2012

Y1 - 2012

N2 - We have studied a nanosystem consisting of an alpha helix thio-polypeptide of high dipole moment chemisorbed on a Au 23 cluster surface with sulfur as the linking atom. We have studied a particularly important geometry where the alpha helix is almost perpendicularly oriented with respect to the gold cluster surface for the two possible directions of the molecular dipole moment. We have performed an ab initio quantum chemical study of this system to determine some characteristic properties such as the electric dipole, spin density and electronic population (DOS) near the Fermi level. For the calculation of the surface DOS we have implemented a new methodology based on an algorithm developed by us to analyze the electronic density. Our results give some clues for the understanding of the changes in the DOS, and the appearance of electronic states with high magnetic moments, during the process of formation of self-assembled monolayers of thio-polypeptide molecules chemically inked to the surfaces of gold clusters. These processes are related to both chemisorption-induced magnetism and spin transport in these systems.

AB - We have studied a nanosystem consisting of an alpha helix thio-polypeptide of high dipole moment chemisorbed on a Au 23 cluster surface with sulfur as the linking atom. We have studied a particularly important geometry where the alpha helix is almost perpendicularly oriented with respect to the gold cluster surface for the two possible directions of the molecular dipole moment. We have performed an ab initio quantum chemical study of this system to determine some characteristic properties such as the electric dipole, spin density and electronic population (DOS) near the Fermi level. For the calculation of the surface DOS we have implemented a new methodology based on an algorithm developed by us to analyze the electronic density. Our results give some clues for the understanding of the changes in the DOS, and the appearance of electronic states with high magnetic moments, during the process of formation of self-assembled monolayers of thio-polypeptide molecules chemically inked to the surfaces of gold clusters. These processes are related to both chemisorption-induced magnetism and spin transport in these systems.

KW - Ab initio

KW - Chemisorption

KW - Induced magnetism

KW - Nanosystem

UR - http://www.scopus.com/inward/record.url?scp=84867539653&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84867539653&partnerID=8YFLogxK

M3 - Article

VL - 58

SP - 317

EP - 323

JO - Revista Mexicana de Fisica E

JF - Revista Mexicana de Fisica E

SN - 1870-3542

IS - 4

ER -