DOI: 10.6084/m9.figshare.11341142.v1
title: Data on the structures and stability of doped gallium nanoclusters

description: This dataset consists of 2 Excel .xlsx file format spreadsheets and 25 data files in .log file format. <br>All calculations of the doped gallium clusters were performed at the PBE0 / 6-311G(d) level using the Gaussian09 program. Gaussian output files provided are either the optimization or the vibrational frequency calculation outputs for the structures in the study. The Gaussian output files contain the optimized structures and energetic data (i.e. the raw data). <br>Details on the content of individual files are provided below:<br><b>Ga12X Energy data.xlsx</b>: Excel spreadsheet with electronic energies and zero-point energy corrections for all species used in the study. Includes calculations of Binding energy (BE), substitution energy (DHsubst), Distortion energy (Distort) and different between DHsubst and Distort (subst-distort).<br><b>Ga13_eigen.xls</b>: Excel spread sheet with orbital energies (eigenvalue spectrum) for each of the doped clusters investigated in the study.<br><b>al_pbe0_6311.log</b>: Gaussian output file for aluminium atom.<br><b>as_pbe0_6311.log</b>: Gaussian output file for arsenic atom.<br><b>b_pbe0_6311.log</b>: Gaussian output file for boron atom.<br><b>c_pbe0_6311.log</b>: Gaussian output file for carbon atom.<br><b>ga13_pbe0_6311_b.log: </b>Gaussian output file for Ga13 cluster.<br><b>ga_pbe0_6311.log</b>: Gaussian output file for gallium atom.<br><b>ge_pbe0_6311.log</b>: Gaussian output file for germanium atom.<br><b>n_pbe0_6311.log</b>: Gaussian output file for nitrogen atom.<br><b>p_pbe0_6311.log</b>: Gaussian output file for phosphorus atom.<br><b>si_pbe0_6311.log</b>: Gaussian output file for silicon atom.<br><b>emdo_ga12c_pbe0_6311.log</b>: Gaussian output file for Ga12C cluster with the carbon dopant in the core (endohedral).<br><b>endo_ga12al_pbe0_6311.log</b>: Gaussian output file for Ga12Al cluster with the aluminium dopant in the core (endohedral).<br><b>endo_ga12as_pbe0_6311.log</b>: Gaussian output file for Ga12As cluster with the arsenic dopant in the core (endohedral).<br><b>endo_ga12b_pbe0_6311.log</b>: Gaussian output file for Ga12B cluster with the boron dopant in the core (endohedral).<br><b>endo_ga12ge_pbe0_6311.log: </b>Gaussian output file for Ga12Ge cluster with the germanium dopant in the core (endohedral).<br><b>endo_ga12n_pbe0_6311.log: </b>Gaussian output file for Ga12N cluster with the nitrogen dopant in the core (endohedral).<br><b>endo_ga12p_pbe0_6311.log</b>: Gaussian output file for Ga12P cluster with the phosphorus dopant in the core (endohedral).<br><b>endo_ga12si_pbe0_6311.log: </b>Gaussian output file for Ga12Si cluster with the silicon dopant in the core (endohedral)<br><b>exo_alga12_pbe0_6311.log</b>: Gaussian output file for AlGa12 cluster with the aluminium dopant in the outer cage (exohedral)<br><b>exo_asga12_pbe0_6311.log</b>: Gaussian output file for AsGa12 cluster with the arsenic dopant in the outer cage (exohedral).<br><b>exo_cga12_pbe0_6311.log</b>: Gaussian output file for CGa12 cluster with the carbon dopant in the outer cage (exohedral).<br><b>exo_gega12pbe0_6311.log: </b>Gaussian output file for GeGa12 cluster with the germanium dopant in the outer cage (exohedral).<br><b>exo_nga12_pbe0_6311.log: </b>Gaussian output file for NGa12 cluster with the nitrogen dopant in the outer cage (exohedral)<br><b>exo_pga12_pbe0_6311.log</b>: Gaussian output file for PGa12 cluster with the phosphorus dopant in the outer cage (exohedral)<br><b>exo_siga12_pbe0_6311.log</b>: Gaussian output file for SiGa12 cluster with the silicon dopant in the outer cage (exohedral)<br><br>The stability and reactivity of metal nanoclusters are critically dependent on the valence electronic configuration of the cluster. This study used density functional theory to investigate the structures, stability, and electronic properties of endohedral and exohedral doped gallium clusters Ga12X (X = B, C, N, Al, Si, P, Ge, Al).<br>Standard density functional theory calculations were performed using the GAUSSIAN03 and GAUSSIAN09 computer programs.<br>For more details on the methodology, please read the published article.<br>Please note that the copyright and licensing restrictions which appear on the top of the the .log files, only apply to the software used (Gaussian09) and not to the data files included in this data record.<br><br>