A DFT study on an alkali atom doped decahedral silver nanocluster for potential application in opto-electronics and catalysis

• Main Authors: Debnath, S., Said, S.M., Roslan, M.F., Sabri, M.F.M., Long, B.D.
• Format: Article
• Published: Royal Society of Chemistry 2015
• Subjects: TA Engineering (General). Civil engineering (General); TJ Mechanical engineering and machinery
• Online Access: http://eprints.um.edu.my/11828/; http://pubs.rsc.org/en/content/articlelanding/2014/ra/c4ra14876b#!divAbstract; http://doi.org/10.1039/C4RA14876B

A systematic study of the structural, electronic and optical properties of the decahedral bimetallic Ag12X cluster is presented in the framework of density functional theory (DFT), where one atom of an alkali metal (X = Li, Na, K, Rb, Cs, Fr) is added, replacing a Ag atom in the decahedral Ag13 clus...