TY - JOUR
T1 - Spin-orbit effect into isomerization barrier of small gold Clusters. Oh ↔ D2h Fluxionality of the Au62+ cluster Investigated by relativistic methods
AU - Muñoz-Castro, Alvaro
AU - Paez-Hernandez, Dayan
AU - Arratia-Perez, Ramiro
N1 - Funding Information:
We thank FONDECYT Grants 1140359, 1150629, 11140294 and PROJECT MILLENNIUM RC120001, for supporting this work.
PY - 2017/9/1
Y1 - 2017/9/1
N2 - The Oh-[Au6]2+ cluster exhibits an open-shell 1s21p2 which trend to a more stable D2h isomer in 31.5 kcal/mol, as observed in the experimental [Au6{P(C6H4Me-o)pH2}6] cluster. By taking into account the spin-orbit coupling (SOC) in Oh-[Au6]2+, a resulting 1s1/221p1/22 closed-shell superatomic configuration is obtained stabilizing such structure by about 14.7 kcal/mol, decreasing the isomerization barrier. Thus, the spin-orbit term favors the Oh ↔ D2h conformation rearrangement depicting a decrease in the calculated energy difference between both conformations, an interesting consequence which is not obtained in the hypothetical lighter counterparts.
AB - The Oh-[Au6]2+ cluster exhibits an open-shell 1s21p2 which trend to a more stable D2h isomer in 31.5 kcal/mol, as observed in the experimental [Au6{P(C6H4Me-o)pH2}6] cluster. By taking into account the spin-orbit coupling (SOC) in Oh-[Au6]2+, a resulting 1s1/221p1/22 closed-shell superatomic configuration is obtained stabilizing such structure by about 14.7 kcal/mol, decreasing the isomerization barrier. Thus, the spin-orbit term favors the Oh ↔ D2h conformation rearrangement depicting a decrease in the calculated energy difference between both conformations, an interesting consequence which is not obtained in the hypothetical lighter counterparts.
KW - Coinage metal
KW - Gold
KW - Relativistic
KW - Spin-orbit
KW - Superatoms
UR - http://www.scopus.com/inward/record.url?scp=85013671648&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2017.02.054
DO - 10.1016/j.cplett.2017.02.054
M3 - Article
AN - SCOPUS:85013671648
SN - 0009-2614
VL - 683
SP - 404
EP - 407
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -