Theoretical study of the interaction of transition metals with silica

D. E. Arce; A. de Leon; M. C. Acosta-Enríquez; S. J. Castillo

Theoretical study of the interaction of transition metals with silica

D. E. Arce, A. de Leon, M. C. Acosta-Enríquez, S. J. Castillo

Research output: Contribution to journal › Article › peer-review

Abstract

© 2015, National Institute for Research and Development in Optoelectronics. All Rights Reserved. The interesting applications of ultrathin silica films on transition metals drove us to analyze the interactions between them. We selected only sixteen transition metals to observe a pattern and started at a molecular level to understand the principal interactions involved between them. A conformational search and a subsequent optimization of the structures, together with frequency calculations at the MP2/LANL2DZ level of theory for the metals and MP2/6-31G* for the rest of the atoms. The results show that the interactions are favorable with the transition metals we selected.

Original language	American English
Pages (from-to)	49-59
Number of pages	11
Journal	Journal of Ovonic Research
State	Published - 1 Jan 2015

Cite this

@article{2ed56850905542538f5cabe46ba52656,

title = "Theoretical study of the interaction of transition metals with silica",

abstract = "{\textcopyright} 2015, National Institute for Research and Development in Optoelectronics. All Rights Reserved. The interesting applications of ultrathin silica films on transition metals drove us to analyze the interactions between them. We selected only sixteen transition metals to observe a pattern and started at a molecular level to understand the principal interactions involved between them. A conformational search and a subsequent optimization of the structures, together with frequency calculations at the MP2/LANL2DZ level of theory for the metals and MP2/6-31G* for the rest of the atoms. The results show that the interactions are favorable with the transition metals we selected.",

author = "Arce, {D. E.} and {de Leon}, A. and Acosta-Enr{\'i}quez, {M. C.} and Castillo, {S. J.}",

year = "2015",

month = jan,

day = "1",

language = "American English",

pages = "49--59",

journal = "Journal of Ovonic Research",

issn = "1842-2403",

publisher = "National Institute of Research and Development for Optoelectronics",

}

TY - JOUR

T1 - Theoretical study of the interaction of transition metals with silica

AU - Arce, D. E.

AU - de Leon, A.

AU - Acosta-Enríquez, M. C.

AU - Castillo, S. J.

PY - 2015/1/1

Y1 - 2015/1/1

N2 - © 2015, National Institute for Research and Development in Optoelectronics. All Rights Reserved. The interesting applications of ultrathin silica films on transition metals drove us to analyze the interactions between them. We selected only sixteen transition metals to observe a pattern and started at a molecular level to understand the principal interactions involved between them. A conformational search and a subsequent optimization of the structures, together with frequency calculations at the MP2/LANL2DZ level of theory for the metals and MP2/6-31G* for the rest of the atoms. The results show that the interactions are favorable with the transition metals we selected.

AB - © 2015, National Institute for Research and Development in Optoelectronics. All Rights Reserved. The interesting applications of ultrathin silica films on transition metals drove us to analyze the interactions between them. We selected only sixteen transition metals to observe a pattern and started at a molecular level to understand the principal interactions involved between them. A conformational search and a subsequent optimization of the structures, together with frequency calculations at the MP2/LANL2DZ level of theory for the metals and MP2/6-31G* for the rest of the atoms. The results show that the interactions are favorable with the transition metals we selected.

UR - https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84924326566&origin=inward

UR - https://www.scopus.com/inward/citedby.uri?partnerID=HzOxMe3b&scp=84924326566&origin=inward

M3 - Article

SP - 49

EP - 59

JO - Journal of Ovonic Research

JF - Journal of Ovonic Research

SN - 1842-2403

ER -

Theoretical study of the interaction of transition metals with silica

Abstract

Other files and links

Fingerprint

Cite this