Ab initio calculations are used to model small Au (n) nanoclusters and Au (m) SH clusters. The results for the Au(6), Au(8), and Au(20) clusters demonstrate that the substitution of a SH group for a Au atom gives a stable cluster of the same geometry if the Au atom has an acute bond angle and a negative effective charge. The example of the Au(10) cluster suggests that SH substitution for Au has a stabilizing effect. The modeling results are discussed with application to self-organizing thiol monolayers on gold clusters.
Quantum-chemical modeling of interaction between gold nanoclusters and thiols / Yarzhemsky, V. G.; Norov, Y. u. V.; Murashov, S. V.; Battocchio, C.; Fratoddi, Ilaria; Venditti, Iole; Polzonetti, Giulia. - In: INORGANIC MATERIALS. - ISSN 0020-1685. - STAMPA. - 46:9(2010), pp. 924-930. [10.1134/s0020168510090025]
Quantum-chemical modeling of interaction between gold nanoclusters and thiols
FRATODDI, Ilaria;VENDITTI, Iole;POLZONETTI, GIULIA
2010
Abstract
Ab initio calculations are used to model small Au (n) nanoclusters and Au (m) SH clusters. The results for the Au(6), Au(8), and Au(20) clusters demonstrate that the substitution of a SH group for a Au atom gives a stable cluster of the same geometry if the Au atom has an acute bond angle and a negative effective charge. The example of the Au(10) cluster suggests that SH substitution for Au has a stabilizing effect. The modeling results are discussed with application to self-organizing thiol monolayers on gold clusters.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
