02344nas a2200169   4500008004100000022001400041245011700055210006900172260007100241300001600312490000800328520165200336100001701988700001602005700002602021856012702047       2013                        eng d  a1932-744700aInfluence of charge and ligand on the finite temperature behavior of gold clusters: a BOMD study on Au-6 cluster0 aInfluence of charge and ligand on the finite temperature behavio  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcOCT  a20982-209900 v1173 a<p>Conformation and electronic charge on a gold cluster are known to determine its catalytic property. However, little is known on the finite temperature behavior of various gold cluster conformations. Much less is known on the role of charge or a ligand in stabilizing a conformation at finite temperatures. In this work, we have carried out relativistic density functional theory (DFT) based molecular dynamical simulations on neutral and charged Au-6 clusters with an aim of understanding the stability of ground state conformations as a function of charge on the cluster. Our simulations reveal that cationic and anionic Au-6 clusters undergo conformational transitions at 500 K where as neutral Au-6 cluster retains its ground state conformation up to a temperature of 1100 K. In order to look into the factors leading to the stabilization of neutral Au-6 cluster (or destabilization of cationic and anionic Au-6 clusters), structural and electronic properties are analyzed. Factors such as charge redistribution within the atoms and composition of molecular orbitals are seen to contribute towards stronger Au-Au bonds in Au-6(0) thereby stabilizing it considerably. Following the analysis, simulations are also extended to neutral, cationic, and anionic Au-6-COn (n = 1,2) complexes. In the case of CO chemisorbed Au-6 clusters, neutral and negatively charged ground state conformations are stable up to nearly 800 K, while the positively charged Au-6 ground state conformation collapses at room temperature. This work, in short demonstrates how charge or even a ligand can be used to moderate the physical properties of a gold cluster.</p>1 aManzoor, Dar1 aPal, Sourav1 aKrishnamurty, Sailaja  uhttps://library.ncl.res.in/content/influence-charge-and-ligand-finite-temperature-behavior-gold-clusters-bomd-study-au-6-0