Interaction between O2 and neutral/charged Aun (n = 1-3) clusters: A comparative study between density-functional theory and coupled cluster calculations

Yu Zhao; Navneet Singh Khetrapal; Hui Li; Yi Gao; Xiao Cheng Zeng

doi:10.1016/j.cplett.2013.12.029

Interaction between O₂ and neutral/charged Au_n (n = 1-3) clusters: A comparative study between density-functional theory and coupled cluster calculations

Yu Zhao, Navneet Singh Khetrapal, Hui Li, Yi Gao, Xiao Cheng Zeng

Chemistry

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

16 Scopus citations

Abstract

We have performed a benchmark study of molecular O₂ binding on Au_n (n = 1-3) clusters using density-functional theory and high-level coupled-cluster calculations. Based on the computed structural and energetic properties of O₂ binding on anionic, cationic, and neutral Au _n (n = 1-3), we find that the hybrid functionals (HSE06, PBE0, and B3LYP) and the M06 functional with large basis sets give much more reasonable binding energy of O₂ and O-O bond length compared to GGA functionals (PBE and TPSS). In particular, the HSE06 functional gives the best agreement with CCSD(T)//MP2 method in O₂ binding energy on neutral Au ₃.

Original language	English (US)
Pages (from-to)	127-131
Number of pages	5
Journal	Chemical Physics Letters
Volume	592
DOIs	https://doi.org/10.1016/j.cplett.2013.12.029
State	Published - Jan 30 2014

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/j.cplett.2013.12.029

Cite this

@article{3aa2b9485829487daa8e7a5b89586fb2,

title = "Interaction between O2 and neutral/charged Aun (n = 1-3) clusters: A comparative study between density-functional theory and coupled cluster calculations",

abstract = "We have performed a benchmark study of molecular O2 binding on Aun (n = 1-3) clusters using density-functional theory and high-level coupled-cluster calculations. Based on the computed structural and energetic properties of O2 binding on anionic, cationic, and neutral Au n (n = 1-3), we find that the hybrid functionals (HSE06, PBE0, and B3LYP) and the M06 functional with large basis sets give much more reasonable binding energy of O2 and O-O bond length compared to GGA functionals (PBE and TPSS). In particular, the HSE06 functional gives the best agreement with CCSD(T)//MP2 method in O2 binding energy on neutral Au 3.",

author = "Yu Zhao and Khetrapal, {Navneet Singh} and Hui Li and Yi Gao and Zeng, {Xiao Cheng}",

note = "Funding Information: We are very grateful for the helpful discussions with Dr. Fielicke. YG is supported by NSFC (21273268), Hundred People Project of CAS, SINAP ( Y290011011 ) and Pu-Jiang Project ( 13PJ1410400 ) of STCSM. XCZ is supported by grants from NSF ( EPS-1010674 ), ARL ( W911NF1020099 ), and the Nebraska Research Initiative, and by the Holland Computing Center at University of Nebraska.",

year = "2014",

month = jan,

day = "30",

doi = "10.1016/j.cplett.2013.12.029",

language = "English (US)",

volume = "592",

pages = "127--131",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Interaction between O2 and neutral/charged Aun (n = 1-3) clusters

T2 - A comparative study between density-functional theory and coupled cluster calculations

AU - Zhao, Yu

AU - Khetrapal, Navneet Singh

AU - Li, Hui

AU - Gao, Yi

AU - Zeng, Xiao Cheng

N1 - Funding Information: We are very grateful for the helpful discussions with Dr. Fielicke. YG is supported by NSFC (21273268), Hundred People Project of CAS, SINAP ( Y290011011 ) and Pu-Jiang Project ( 13PJ1410400 ) of STCSM. XCZ is supported by grants from NSF ( EPS-1010674 ), ARL ( W911NF1020099 ), and the Nebraska Research Initiative, and by the Holland Computing Center at University of Nebraska.

PY - 2014/1/30

Y1 - 2014/1/30

N2 - We have performed a benchmark study of molecular O2 binding on Aun (n = 1-3) clusters using density-functional theory and high-level coupled-cluster calculations. Based on the computed structural and energetic properties of O2 binding on anionic, cationic, and neutral Au n (n = 1-3), we find that the hybrid functionals (HSE06, PBE0, and B3LYP) and the M06 functional with large basis sets give much more reasonable binding energy of O2 and O-O bond length compared to GGA functionals (PBE and TPSS). In particular, the HSE06 functional gives the best agreement with CCSD(T)//MP2 method in O2 binding energy on neutral Au 3.

AB - We have performed a benchmark study of molecular O2 binding on Aun (n = 1-3) clusters using density-functional theory and high-level coupled-cluster calculations. Based on the computed structural and energetic properties of O2 binding on anionic, cationic, and neutral Au n (n = 1-3), we find that the hybrid functionals (HSE06, PBE0, and B3LYP) and the M06 functional with large basis sets give much more reasonable binding energy of O2 and O-O bond length compared to GGA functionals (PBE and TPSS). In particular, the HSE06 functional gives the best agreement with CCSD(T)//MP2 method in O2 binding energy on neutral Au 3.

UR - http://www.scopus.com/inward/record.url?scp=84891796812&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84891796812&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2013.12.029

DO - 10.1016/j.cplett.2013.12.029

M3 - Article

AN - SCOPUS:84891796812

SN - 0009-2614

VL - 592

SP - 127

EP - 131

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Interaction between O₂ and neutral/charged Au_n (n = 1-3) clusters: A comparative study between density-functional theory and coupled cluster calculations

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this