TY - JOUR
T1 - A perturbatively corrected tight-binding method with hybridization
T2 - Application to gold nanoparticles
AU - Rincon, Luis
AU - Hasmy, Anwar
AU - Marquez, Manuel
AU - Gonzalez, Carlos
N1 - Funding Information:
We would like to thank Dr. T. Allison for helpful discussions, and one of us (A.H.) acknowledges support from the John S. Guggenheim Foundation and CeCalcULA (Venezuela) .
PY - 2011/2/8
Y1 - 2011/2/8
N2 - We introduce a non-self-consistent energy correction that is based on the fluctuation of the density into the tight-binding method to show that a parameterization derived only from crystal electronic structure data can describe the ground state structures of small clusters containing noble metal atoms and the turnover from a planar to a nonplanar structure. The efficiency and robustness of the method is illustrated by comparing the resulting corrected and uncorrected global minimum energy configurations of neutral gold clusters, Aun, with Density Functional Theory calculations.
AB - We introduce a non-self-consistent energy correction that is based on the fluctuation of the density into the tight-binding method to show that a parameterization derived only from crystal electronic structure data can describe the ground state structures of small clusters containing noble metal atoms and the turnover from a planar to a nonplanar structure. The efficiency and robustness of the method is illustrated by comparing the resulting corrected and uncorrected global minimum energy configurations of neutral gold clusters, Aun, with Density Functional Theory calculations.
UR - http://www.scopus.com/inward/record.url?scp=79751528485&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2010.12.075
DO - 10.1016/j.cplett.2010.12.075
M3 - Artículo
AN - SCOPUS:79751528485
SN - 0009-2614
VL - 503
SP - 171
EP - 175
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -