01880nas a2200157   4500008004100000245011500041210006900156260000800225300001600233490000800249520128700257100002201544700002001566700001601586856012001602       2017                        eng d00aEffect of ligand attachment on the C-I bond dissociation process on aluminum nanoclusters: a DFT investigation0 aEffect of ligand attachment on the CI bond dissociation process   cAUG  a17354-173640 v1213 aThe influence of the ligand attachment on the activation process of carbon halogen bond on small sized aluminum nanoclusters are investigated using density functional theory. Attaching suitable ligand to metal clusters is among the widely popular techniques often used by experimentalists in order to stabilize metastable clusters. In depth theoretical investigations have shown that based on the jellium configuration of the cluster, attaching an electron withdrawing ligand can either make a cluster more reactive toward the C-I dissociation or may convert the cluster relatively inert. The alteration of the activation barriers and other associated parameters due to ligand attachment are included in this paper along with additional calculations and explanations. The study also shows that even the reaction parameters of specific magic clusters can be significantly altered via ligand attachment. The activation process of small molecules on metal clusters are of crucial importance for the development of material science and cluster chemistry. The present investigation will therefore be useful for better understanding of the properties of the ligated clusters as well as may also aid the experimentalists toward controlling the reactivity of a specific cluster as required.1 aSengupta, Turbasu1 aSamanta, Bipasa1 aPal, Sourav  uhttps://library.ncl.res.in/content/effect-ligand-attachment-c-i-bond-dissociation-process-aluminum-nanoclusters-dft01065nas a2200169   4500008004100000022001500041245011300056210006900169260000800238300001600246490000800262520043700270100002000707700002200727700001600749856013000765       2018                        eng d  a 1932-744700aSpecificity of amino acid-aluminum cluster interaction and subsequent oxygen activation by the above complex0 aSpecificity of amino acidaluminum cluster interaction and subseq  cDEC  a28310-283230 v1223 aAmino acid aluminum cluster complex has been shown to be a promising oxygen molecule activator and has the potential to dissociate O-O bond on the cluster surface. The study of the complex also reveals specificity of amino acid to aluminum cluster in the above complex, which can be used in the detection of amino acid. The results have been obtained by the density functional theory at the B3LYP/6-311++g(d,p) level of calculation.1 aSamanta, Bipasa1 aSengupta, Turbasu1 aPal, Sourav  uhttps://library.ncl.res.in/content/specificity-amino-acid-aluminum-cluster-interaction-and-subsequent-oxygen-activation-above01511nas a2200241   4500008004100000022001400041245004700055210004600102260000800148300000600156490000700162520083900169653002201008653003401030653001801064653000801082653001901090653002401109100002001133700002201153700001601175856007801191       2019                        eng d  a1610-294000aAluminum cluster for CO and O-2 adsorption0 aAluminum cluster for CO and O2 adsorption  cJAN  a20 v253 a<p>Low temperature oxidation of CO to CO2 is an important process for the environment. Similarly adsorption of CO from the releasing sources is also of major concern today. Whereas the potential of gold and silver clusters is well proven for thecatalysis of the above mentioned reaction, the potential of aluminum (Al) clusters remains unexplored. The present study proves that, similar to the transition metals, Al clusters can also be used for adsorption of gases. We first tested the potential of Al cluster as adsorbents for CO. The high binding energy (BE) values prove that Al clusters can be used for adsorbing both CO and O-2. Since oxygen binding is more facile, we adsorbed oxygen on Al and then checked the effect of this O-2 on the BE of CO. The results were obtained by DFT calculations at M062X/TZVP level of theory.</p>10aAluminum clusters10aCharge decomposition analysis10aCO adsorption10aDFT10aO-2 adsorption10aWiberg bond indices1 aSamanta, Bipasa1 aSengupta, Turbasu1 aPal, Sourav  uhttps://library.ncl.res.in/content/aluminum-cluster-co-and-o-2-adsorption