| Abstract
| - C2nN7- cluster ions are produced by laser ablating on the K3[Fe(CN)6] sample. DFT calculations have beenperformed for these cluster anions. Various isomeric structures of these clusters are optimized and their energiesare compared to find the most stable isomers. The most stable structure for C8N7- is similar to that of adenineby theoretical calculation, which is in agreement with the collision-induced dissociation (CID) experimentalresults. With the increasing even numbers of C atoms from 8 to 16, the N atoms in the double-ring structureare gradually substituted by C atoms from the six-membered ring to the five-membered ring. All these C2nN7-(n = 3−9) clusters exhibit planar aromatic characters. The energy difference and incremental binding energyanalyses show that C2nN7- (n = 4−8) clusters are more stable than C6N7- and C18N7-, which are consistentwith the observed mass spectrum.
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