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Experimental Observation and Confirmation of Icosahedral W@Au 12 and Mo@Au 12 Molecules
Author(s) -
Li Xi,
Kiran Boggavarapu,
Li Jun,
Zhai HuaJin,
Wang LaiSheng
Publication year - 2002
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200290048
Subject(s) - antibonding molecular orbital , icosahedral symmetry , crystallography , homo/lumo , molecular orbital , x ray photoelectron spectroscopy , molecule , ion , materials science , spectroscopy , atomic orbital , physics , atomic physics , molecular physics , chemistry , nuclear magnetic resonance , electron , quantum mechanics
Yes, W@Au 12 is icosahedral! We provide experimental verification of the recently proposed new class of gold clusters. Anion photoelectron spectroscopy and relativistic density functional calculations were used to show that both W@Au 12 and Mo@Au 12 are highly stable icosahedral clusters with large HOMO–LUMO gaps. The HOMO and LUMO of the I h M@Au 12 clusters, both of h g symmetry, are bonding and antibonding orbitals between the W(Mo) 5d(4d) and the Au 6s–5d Z 2hybrids oriented along the radial directions of the icosahedron, similar to the C 2s–2p z radial hybrids in C 60 .