01859nas a2200229   4500008004100000022001400041245010400055210006900159260007300228300001200301490000800313520098400321653001801305653004001323653003001363653002201393653002501415100002401440700002601464700001601490856012301506       2012                        eng d  a0920-586100aFirst principle investigation on the thermal stability of a golden fullerene: a case study of Au-320 aFirst principle investigation on the thermal stability of a gold  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcDEC  a106-1090 v1983 a<p>Structural and electronic properties of Au-32 cluster are analyzed using relativistic density functional theory (DFT) based methods. Further, DFT based molecular dynamical (MD) simulations are performed on Au-32 golden fullerene with an aim of understanding its thermal stability at various working temperatures. Various conformations being populated at different temperatures of a cluster are analyzed. The study shows that the ground state icosahedral conformation is stable only up to 300 K and structure remains in a hollow conformation only up to 400 K. This clearly explains the reasons for failure by experimentalists in trapping the unique fullerene conformation in spite of the theoretical predictions of it being a very stable one. The above MD study also indicates that the bare fullerene Au-32 cluster (without any stabilizing ligands) can be used for potential catalytic applications only around room temperatures. (C) 2012 Elsevier B. V. All rights reserved.</p>10aAu-32 cluster10aBorn-Oppenheimer molecular dynamics10aDensity functional theory10aGolden fullerenes10aRelativistic effects1 aDe, Himadri, Sekhar1 aKrishnamurty, Sailaja1 aPal, Sourav  uhttps://library.ncl.res.in/content/first-principle-investigation-thermal-stability-golden-fullerene-case-study-au-32-0