caa a22 4500 445867159 CHVBK 20180317145501.0 cr unu---uuuuu 170323e20111201xx s 000 0 eng 10.1140/epjd/e2011-20273-2 doi (NATIONALLICENCE)springer-10.1140/epjd/e2011-20273-2 Structural evolution study of 1−2nm gold clusters [Elektronische Daten] [M. Beltrán, R. Suárez Raspopov, G. González] We have explored lowest energy minima structures of gold atom clusters both, charged and neutral (Au\hbox{$_{n}^{\nu}$}νn with n=20, 28, 34, 38, 55, 75, 101, 146, 147, 192, 212 atoms and ν=0,±1). The structures have been obtained from first principles generalized gradient approximation, density functional theory (DFT) calculations based on norm-conserving pseudopotentials and numerical atomic basis sets. We have found two new disordered or defective isomers lower in energy than their ordered counterparts for n=101, 147. The purpose of this work is to systematically study the difference between the electronic properties of the two lowest ordered and disordered isomers for each size. Our results agree with previous first principle calculations and with some recent experimental results (Au20 and Au101). For each case we report total energies, binding energies, ionization potentials, electron affinities, density of states, highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps, Housdorff chirality measure index and their simulated image in a high resolution transmission electron microscopy (HRTEM). The calculated properties of the two low lying (ordered and disordered) isomers show clear differences as to be singled out in a suitable experimental setting. An extensive discussion on the evolution with size of the cohesive energy, the ionization potentials, the electron affinities, the HOMO-LUMO gaps and their index of chirality to determine the crossover between them is given. EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg, 2011 Beltrán M. Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Col. Copilco Universidad, A.P. 70-360, C.P. 04510, México D.F., México aut Suárez Raspopov R. Facultad de Ciencias, Universidad Nacional Autónoma de México, Col. Copilco Universidad, A.P. 04510, México D.F., México aut González G. Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Col. Copilco Universidad, A.P. 70-360, C.P. 04510, México D.F., México aut The European Physical Journal D Springer-Verlag 65/3(2011-12-01), 411-420 1434-6060 65:3<411 2011 65 10053 https://doi.org/10.1140/epjd/e2011-20273-2 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1140/epjd/e2011-20273-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Beltrán M. Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Col. Copilco Universidad, A.P. 70-360, C.P. 04510, México D.F., México aut NATIONALLICENCE 700 1- Suárez Raspopov R. Facultad de Ciencias, Universidad Nacional Autónoma de México, Col. Copilco Universidad, A.P. 04510, México D.F., México aut NATIONALLICENCE 700 1- González G. Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Col. Copilco Universidad, A.P. 70-360, C.P. 04510, México D.F., México aut NATIONALLICENCE 773 0- The European Physical Journal D Springer-Verlag 65/3(2011-12-01), 411-420 1434-6060 65:3<411 2011 65 10053 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer