[ADF-LIST] building Au and Ag nanoclusters for DIM/QM

Kaňka Jiří kanka at ufe.cz
Thu May 19 10:59:43 CEST 2016

Dear colleagues,

I am mainly interested in using DIM/QM to explore quantum effects involved in interactions between noble metal NPs themselves and  ligand or analyte molecules in the context of surface enhanced spectroscopies (mainly SERS). However I am missing a tool for building Au and Ag nanoclusters (such as Au55) within your ASE version adapted to ADF. I have found that in an original ASE GNU version this possibility is included. Could you please advise me what I should do. To install independently the ASE GNU version and generate ":xyz" files for the NPs or only take missing files from GNU ASE  and put them into the ASE ADF version (which files and where to place them?). I am afraid about possible conflicts between the two ASE versions.

By the way, as rhodamine 6G is frequently used in SERS experiments as a model analyte, it would be very useful to include the R6G into the molecules database.

Best regards,

Jiri Kanka
Institute of Photonics and Electronics
Czech Academy of Sciences
Chaberska 57, 182 51 Prague 8 - Kobylisy
Czech Republic

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