[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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