Zhang, Meng He, Li-Ming Zhao, Li-Xia Feng, Xiao-Juan Cao, Wei Luo, You-Hua 2009-07-03 The geometries, electronic, and magnetic properties of the Au₇H<i>_n</i> (<i>n</i> = 1–10) clusters have been systematically investigated by using relativistic all-electron density functional theory with generalized gradient approximation. It is found that the Au₇ on the whole retains its triangle structure after hydrogen atoms adsorption and adsorbing hydrogen atoms can stabilize the Au₇ structure. The Au₇H₇ cluster is much higher stability than the neighboring clusters. The pronounced even–odd alternation of the magnetic moments is observed in the Au₇H<i>_n</i> systems indicating Au₇H<i>_n</i> clusters possess tunable magnetic properties by adding even or odd number of H atoms. application/pdf https://folia.unifr.ch/global/documents/301225 https://folia.unifr.ch/documents/301225/files/cao_dft.pdf eng info:eu-repo/semantics/altIdentifier/doi/10.1016/j.theochem.2009.06.041 info:eu-repo/semantics/openAccess License undefined Journal of Molecular Structure: THEOCHEM. - 2009, vol. 911, no. 1-3, p. 65-69 Density functional theory Structural properties Magnetic properties Small gold clusters info:eu-repo/classification/udc/53 A density functional theory study of the Au₇H<i>_n</i> (<i>n</i> = 1–10) clusters http://purl.org/coar/resource_type/c_6501