First-Principles Investigation of Ag-Doped Gold Nanoclusters

International Journal of Molecular Sciences

Xiao-Dong Zhang²  Mei-Li Guo¹  Di Wu²  Pei-Xun Liu²  Yuan-Ming Sun²  Liang-An Zhang²  Yi She²  Qing-Fen Liu² 

[1] Department of Physics, Tianjin Institute of Urban Construction, Tianjin 300384, China; E-Mail:;Tianjin Key Laboratory of Molecular Nuclear Medicine, Institute of Radiation Medicine, Chinese Academy of Medical Sciences and Peking Union Medical College, Tianjin 300192, China; E-Mails:

关键词: first-principles;    gold clusters;    electronic structure;    optical properties;   

DOI  :  10.3390/ijms12052972

来源: mdpi

【 摘 要 】

Gold nanoclusters have the tunable optical absorption property, and are promising for cancer cell imaging, photothermal therapy and radiotherapy. First-principle is a very powerful tool for design of novel materials. In the present work, structural properties, band gap engineering and tunable optical properties of Ag-doped gold clusters have been calculated using density functional theory. The electronic structure of a stable Au₂₀ cluster can be modulated by incorporating Ag, and the HOMO–LUMO gap of Au_20−nAg_n clusters is modulated due to the incorporation of Ag electronic states in the HOMO and LUMO. Furthermore, the results of the imaginary part of the dielectric function indicate that the optical transition of gold clusters is concentration-dependent and the optical transition between HOMO and LUMO shifts to the low energy range as the Ag atom increases. These calculated results are helpful for the design of gold cluster-based biomaterials, and will be of interest in the fields of radiation medicine, biophysics and nanoscience.

【 授权许可】

CC BY   
© 2011 by the authors; licensee MDPI, Basel, Switzerland.