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Experimental and Theoretical Investigation of the Electronic and Geometrical Structures of the Au 32 Cluster
Author(s) -
Ji Min,
Gu Xiao,
Li Xi,
Gong Xingao,
Li Jun,
Wang LaiSheng
Publication year - 2005
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.200502795
Subject(s) - cluster (spacecraft) , symmetry (geometry) , x ray photoelectron spectroscopy , electronic structure , atomic physics , cage , molecular physics , chemistry , spectroscopy , crystallography , materials science , physics , computational chemistry , nuclear magnetic resonance , geometry , quantum mechanics , mathematics , combinatorics , computer science , programming language
A heart of gold : The structure of the Au 32 − cluster has been elucidated by comparison of the results from photoelectron spectroscopy with those from theoretical calculations. Although DFT calculations suggest a high‐symmetry hollow‐cage structure ( I h , left) to be the lowest in energy at 0 K, the spectrum calculated for a low‐symmetry ( C 1 , right) distorted cage containing three Au atoms inside agrees best with the experimental results.