Structure transition of Au18 from pyramidal to a hollow-cage during soft-landing onto a TiO2(110) surface

Lei Li; Hui Li; Xiao Cheng Zeng

doi:10.1039/c5cc01316j

Structure transition of Au₁₈ from pyramidal to a hollow-cage during soft-landing onto a TiO₂(110) surface

Lei Li
, Hui Li
, Xiao Cheng Zeng^*

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

8 Citations (Scopus)

32 Downloads (CityUHK Scholars)

Abstract

Au₁₈ is a unique gold cluster in that, in the gas phase, two distinct isomers, namely, golden hollow-cage and golden pyramid, can coexist (ACS Nano, 2009, 3, 1225). We perform a Born-Oppenheimer molecular dynamics (BOMD) simulation to confirm the structural stability of the two isomers at ambient temperature. Most importantly, we study the possible structure conversion between the two isomers when they are soft-landed onto a rutile TiO₂(110) surface. Our BOMD simulation indicates that the Au₁₈ cluster can undergo a transition from pyramidal to a hollow-cage structure during soft landing onto the rutile TiO₂(110) surface at ambient temperature, suggesting the high selectivity of the hollow-cage structure over the pyramidal structure in realistic soft-landing experiments.

Original language	English
Pages (from-to)	9535-9538
Journal	Chemical Communications
Volume	51
Issue number	46
DOIs	https://doi.org/10.1039/c5cc01316j
Publication status	Published - 11 Jun 2015
Externally published	Yes

Bibliographical note

Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

Publisher's Copyright Statement

This full text is made available under CC-BY-NC 3.0. https://creativecommons.org/licenses/by-nc/3.0/

Access Output

10.1039/c5cc01316j

109386709.pdfFinal Published version, 2.07 MBLicence: CC BY-NC

Other Access Options

Check CityUHK Library

Permanent Link

Right click to copy link

Cite this

@article{ff2716d37bd34c3f9aeadca354c63de1,

title = "Structure transition of Au18 from pyramidal to a hollow-cage during soft-landing onto a TiO2(110) surface",

abstract = "Au18 is a unique gold cluster in that, in the gas phase, two distinct isomers, namely, golden hollow-cage and golden pyramid, can coexist (ACS Nano, 2009, 3, 1225). We perform a Born-Oppenheimer molecular dynamics (BOMD) simulation to confirm the structural stability of the two isomers at ambient temperature. Most importantly, we study the possible structure conversion between the two isomers when they are soft-landed onto a rutile TiO2(110) surface. Our BOMD simulation indicates that the Au18 cluster can undergo a transition from pyramidal to a hollow-cage structure during soft landing onto the rutile TiO2(110) surface at ambient temperature, suggesting the high selectivity of the hollow-cage structure over the pyramidal structure in realistic soft-landing experiments.",

author = "Lei Li and Hui Li and Zeng, \{Xiao Cheng\}",

note = "Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].",

year = "2015",

month = jun,

day = "11",

doi = "10.1039/c5cc01316j",

language = "English",

volume = "51",

pages = "9535--9538",

journal = "Chemical Communications",

issn = "1359-7345",

publisher = "Royal Society of Chemistry",

number = "46",

}

TY - JOUR

T1 - Structure transition of Au18 from pyramidal to a hollow-cage during soft-landing onto a TiO2(110) surface

AU - Li, Lei

AU - Li, Hui

AU - Zeng, Xiao Cheng

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2015/6/11

Y1 - 2015/6/11

N2 - Au18 is a unique gold cluster in that, in the gas phase, two distinct isomers, namely, golden hollow-cage and golden pyramid, can coexist (ACS Nano, 2009, 3, 1225). We perform a Born-Oppenheimer molecular dynamics (BOMD) simulation to confirm the structural stability of the two isomers at ambient temperature. Most importantly, we study the possible structure conversion between the two isomers when they are soft-landed onto a rutile TiO2(110) surface. Our BOMD simulation indicates that the Au18 cluster can undergo a transition from pyramidal to a hollow-cage structure during soft landing onto the rutile TiO2(110) surface at ambient temperature, suggesting the high selectivity of the hollow-cage structure over the pyramidal structure in realistic soft-landing experiments.

AB - Au18 is a unique gold cluster in that, in the gas phase, two distinct isomers, namely, golden hollow-cage and golden pyramid, can coexist (ACS Nano, 2009, 3, 1225). We perform a Born-Oppenheimer molecular dynamics (BOMD) simulation to confirm the structural stability of the two isomers at ambient temperature. Most importantly, we study the possible structure conversion between the two isomers when they are soft-landed onto a rutile TiO2(110) surface. Our BOMD simulation indicates that the Au18 cluster can undergo a transition from pyramidal to a hollow-cage structure during soft landing onto the rutile TiO2(110) surface at ambient temperature, suggesting the high selectivity of the hollow-cage structure over the pyramidal structure in realistic soft-landing experiments.

UR - https://www.scopus.com/pages/publications/84930226636

UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-84930226636&origin=recordpage

U2 - 10.1039/c5cc01316j

DO - 10.1039/c5cc01316j

M3 - RGC 21 - Publication in refereed journal

SN - 1359-7345

VL - 51

SP - 9535

EP - 9538

JO - Chemical Communications

JF - Chemical Communications

IS - 46

ER -