Interaction of gold nanoclusters of different size with adenine: A density functional theory study of neutral, anionic and cationic forms of [adenine + (Au)n=3,6,9,12] complexes

► Interaction of gold nanoclusters of different forms of adenine has been studied. ► It favors the formation of non-covalent interaction with bond lengths larger than 2 Å. ► Bond length was found to decrease by increasing the cluster size. ► N7 of adenine site shows high binding affinity. ► The value of AEA and EA found to less than that of the isolated adenine.