Research output: Contribution to journal › Article › peer-review
Unexpected structures of the Au17 gold cluster: the stars are shining. / Nhat, Pham Vu; Si, Nguyen Thanh; Kiselev, Vitaly G. et al.
In: Chemical Communications, Vol. 58, No. 38, 10.05.2022, p. 5785-5788.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Unexpected structures of the Au17 gold cluster: the stars are shining
AU - Nhat, Pham Vu
AU - Si, Nguyen Thanh
AU - Kiselev, Vitaly G.
AU - Fielicke, André
AU - Pham, Hung Tan
AU - Nguyen, Minh Tho
N1 - Publisher Copyright: © 2022 The Royal Society of Chemistry
PY - 2022/5/10
Y1 - 2022/5/10
N2 - The Au17 gold cluster was experimentally produced in the gas phase and characterized by its vibrational spectrum recorded using far-IR multiple photon dissociation (FIR-MPD) of Au17Kr. DFT and coupled-cluster theory PNO-LCCSD(T)-F12 computations reveal that, at odds with most previous reports, Au17 prefers two star-like forms derived from a pentaprism added by two extra Au atoms on both top and bottom surfaces of the pentaprism, along with five other Au atoms each attached on a lateral face. A good agreement between calculated and FIR-MPD spectra indicates a predominant presence of these star-like isomers. Stabilization of a star form arises from strong orbital interactions of an Au12 core with a five-Au-atom string.
AB - The Au17 gold cluster was experimentally produced in the gas phase and characterized by its vibrational spectrum recorded using far-IR multiple photon dissociation (FIR-MPD) of Au17Kr. DFT and coupled-cluster theory PNO-LCCSD(T)-F12 computations reveal that, at odds with most previous reports, Au17 prefers two star-like forms derived from a pentaprism added by two extra Au atoms on both top and bottom surfaces of the pentaprism, along with five other Au atoms each attached on a lateral face. A good agreement between calculated and FIR-MPD spectra indicates a predominant presence of these star-like isomers. Stabilization of a star form arises from strong orbital interactions of an Au12 core with a five-Au-atom string.
UR - http://www.scopus.com/inward/record.url?scp=85129849384&partnerID=8YFLogxK
UR - https://www.mendeley.com/catalogue/2ff0b18e-d811-30c1-bbff-4d028582b4f7/
U2 - 10.1039/d2cc00891b
DO - 10.1039/d2cc00891b
M3 - Article
C2 - 35451431
AN - SCOPUS:85129849384
VL - 58
SP - 5785
EP - 5788
JO - Chemical Communications
JF - Chemical Communications
SN - 1359-7345
IS - 38
ER -
ID: 36108146