Efficient calculation of electron diffraction for the structural determination of nanomaterialsPhysical Review Letters (2006)
A critical advance in the technique of low-energy electron diffraction (LEED) is presented and shown to enable determining detailed structures of nanomaterials, based on experimental methods that already exist or have been proposed. Our new cluster approach speeds up the computation to scale as , rather than the current or , with n the number of atoms, for example. Applications are illustrated for Cnnlog3n2n60 molecules adsorbed on a Cu(111) surface, with and without co-adsorbed metal atoms, exhibiting sensitivity to important structural features such as buckyball size and deformation.
Publication DateAugust, 2006
Citation InformationG. M. Gavaza, Z. X. Yu, L. Tsang, C. H. Chan, et al.. "Efficient calculation of electron diffraction for the structural determination of nanomaterials" Physical Review Letters Vol. 97 Iss. 5 (2006) p. 055505-1 - 055505-4 ISSN: 10797114
Available at: http://works.bepress.com/mavanhove/83/