Size evolution relativistic DFT-QTAIM study on the gold cluster complexes Au4-S-CnH2n-S″-Au4″ (n = 2–5)

Juan I. Rodríguez; Emilbus A. Uribe; María I. Baltazar-Méndez; Jochen Autschbach; F. L. Castillo-Alvarado; Israel Gutiérrez-González

doi:10.1016/j.cplett.2016.08.038

Size evolution relativistic DFT-QTAIM study on the gold cluster complexes Au₄-S-C_nH_2n-S″-Au₄″ (n = 2–5)

Juan I. Rodríguez, Emilbus A. Uribe, María I. Baltazar-Méndez, Jochen Autschbach, F. L. Castillo-Alvarado, Israel Gutiérrez-González

Escuela Superior de Física y Matemáticas (ESFM)

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

8 Scopus citations

Abstract

We introduce relativistic density functional theory (DFT) calculations on the gold cluster complexes (cluster-molecule-cluster) Au₄-S-C_nH₂n-S′-Au₄′ (n = 2–5). The structural, electronic and relativistic (ZORA) Bader's quantum theory of atoms in molecules (QTAIM) properties of the two lowest-energy complex isomers were computed as a function of the alkanedithiol size (n). The lowest-energy isomer is a triplet spin state independently of the complex size. According to QTAIM, the Au-Au and S-Au bonds are classified as closed shell (non-covalent) type. The HOMO-LUMO gap of the cluster complexes shows a zigzag behavior typical of gold nanoclusters with respect to the size of the alkanedithiol chain (n).

Original language	English
Pages (from-to)	287-294
Number of pages	8
Journal	Chemical Physics Letters
Volume	660
DOIs	https://doi.org/10.1016/j.cplett.2016.08.038
State	Published - 2016

Keywords

Alkanedithiols
DFT
Gold nanoclusters
Molecular electronics
Molecular nanowires
QTAIM

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10.1016/j.cplett.2016.08.038

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@article{8e5aea809fb04f49ac014d25b8ada862,

title = "Size evolution relativistic DFT-QTAIM study on the gold cluster complexes Au4-S-CnH2n-S″-Au4″ (n = 2–5)",

abstract = "We introduce relativistic density functional theory (DFT) calculations on the gold cluster complexes (cluster-molecule-cluster) Au4-S-CnH2n-S′-Au4′ (n = 2–5). The structural, electronic and relativistic (ZORA) Bader's quantum theory of atoms in molecules (QTAIM) properties of the two lowest-energy complex isomers were computed as a function of the alkanedithiol size (n). The lowest-energy isomer is a triplet spin state independently of the complex size. According to QTAIM, the Au-Au and S-Au bonds are classified as closed shell (non-covalent) type. The HOMO-LUMO gap of the cluster complexes shows a zigzag behavior typical of gold nanoclusters with respect to the size of the alkanedithiol chain (n).",

keywords = "Alkanedithiols, DFT, Gold nanoclusters, Molecular electronics, Molecular nanowires, QTAIM",

author = "Rodr{\'i}guez, {Juan I.} and Uribe, {Emilbus A.} and Baltazar-M{\'e}ndez, {Mar{\'i}a I.} and Jochen Autschbach and Castillo-Alvarado, {F. L.} and Israel Guti{\'e}rrez-Gonz{\'a}lez",

note = "Publisher Copyright: {\textcopyright} 2016 Elsevier B.V.",

year = "2016",

doi = "10.1016/j.cplett.2016.08.038",

language = "Ingl{\'e}s",

volume = "660",

pages = "287--294",

journal = "Chemical Physics Letters",

issn = "0009-2614",

}

TY - JOUR

T1 - Size evolution relativistic DFT-QTAIM study on the gold cluster complexes Au4-S-CnH2n-S″-Au4″ (n = 2–5)

AU - Rodríguez, Juan I.

AU - Uribe, Emilbus A.

AU - Baltazar-Méndez, María I.

AU - Autschbach, Jochen

AU - Castillo-Alvarado, F. L.

AU - Gutiérrez-González, Israel

PY - 2016

Y1 - 2016

N2 - We introduce relativistic density functional theory (DFT) calculations on the gold cluster complexes (cluster-molecule-cluster) Au4-S-CnH2n-S′-Au4′ (n = 2–5). The structural, electronic and relativistic (ZORA) Bader's quantum theory of atoms in molecules (QTAIM) properties of the two lowest-energy complex isomers were computed as a function of the alkanedithiol size (n). The lowest-energy isomer is a triplet spin state independently of the complex size. According to QTAIM, the Au-Au and S-Au bonds are classified as closed shell (non-covalent) type. The HOMO-LUMO gap of the cluster complexes shows a zigzag behavior typical of gold nanoclusters with respect to the size of the alkanedithiol chain (n).

AB - We introduce relativistic density functional theory (DFT) calculations on the gold cluster complexes (cluster-molecule-cluster) Au4-S-CnH2n-S′-Au4′ (n = 2–5). The structural, electronic and relativistic (ZORA) Bader's quantum theory of atoms in molecules (QTAIM) properties of the two lowest-energy complex isomers were computed as a function of the alkanedithiol size (n). The lowest-energy isomer is a triplet spin state independently of the complex size. According to QTAIM, the Au-Au and S-Au bonds are classified as closed shell (non-covalent) type. The HOMO-LUMO gap of the cluster complexes shows a zigzag behavior typical of gold nanoclusters with respect to the size of the alkanedithiol chain (n).

KW - Alkanedithiols

KW - DFT

KW - Gold nanoclusters

KW - Molecular electronics

KW - Molecular nanowires

KW - QTAIM

UR - http://www.scopus.com/inward/record.url?scp=85008392229&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2016.08.038

DO - 10.1016/j.cplett.2016.08.038

M3 - Artículo

SN - 0009-2614

VL - 660

SP - 287

EP - 294

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Size evolution relativistic DFT-QTAIM study on the gold cluster complexes Au₄-S-C_nH_2n-S″-Au₄″ (n = 2–5)

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Keywords

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