caa a22 4500 60548743X CHVBK 20210128100450.0 cr unu---uuuuu 210128e20150701xx s 000 0 eng 10.1007/s00214-015-1684-9 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1684-9 Europium-doped silicon clusters EuSi n ( n =3-11) and their anions: structures, thermochemistry, electron affinities, and magnetic moments [Elektronische Daten] [Jucai Yang, Jing Wang, Yanru Hao] The structures, electron affinities, and dissociation energies of EuSi n (n=3-11) and their anions have been examined by means of four hybrid and pure density functional theory (DFT) methods. Basis sets used in this work are of segmented (SEG) Gaussian valence basis sets and relativistic small-core effective core potentials (ECP) with additional diffuse 2pdfg functions, denoted aug-SEG/ECP for Eu atoms and aug-cc-pVTZ for Si atoms. The geometries are fully optimized with each DFT method independently. The ground-state structures for all of these species are found to be substitutional type, which can be regarded as being derived from the ground-state structure of Si n+1 (and/or Si n+1 − ) by replacing a Si atom with a Eu atom. The theoretical adiabatic electron affinities (AEAs) of EuSi n predicted by the four DFT schemes are in excellent agreement with the experimental data, especially the AEAs of TPSSh and B2PLYP. The average absolute deviations from experiment are by 0.10, 0.06, 0.07, and 0.05eV, and the largest deviations are 0.16, 0.12, 0.18, and 0.10eV at the B3LYP, TPSSh, PBE, and B2PLYP levels, respectively. The AEA of EuSi n (n=3-11) is less than that of Si n . With the increase in silicon cluster size, the AEA of EuSi n may be close to that of Si n , but cannot be larger than that of Si n . The Eu atom acts as an electron donor, and the bonding between Eu and silicon clusters is ionic in nature. The bond between Eu and silicon clusters of neutral EuSi n (n=3-11) is stronger than that of the anions. The total magnetic moments of EuSi n /EuSi n − (n=3-11) and the magnetic moments on the Eu atom do not quench, and the total magnetic moments are contributed by Eu atom. The dissociation energies of Eu atom from EuSi n and their anions have also been calculated to examine relative stabilities. Springer-Verlag Berlin Heidelberg, 2015 EuSi n nationallicence Ground-state structure nationallicence Electron affinity nationallicence Dissociation energy nationallicence Yang Jucai School of Energy and Power Engineering, Inner Mongolia University of Technology, 010051, Hohhot, People's Republic of China aut Wang Jing School of Energy and Power Engineering, Inner Mongolia University of Technology, 010051, Hohhot, People's Republic of China aut Hao Yanru School of Energy and Power Engineering, Inner Mongolia University of Technology, 010051, Hohhot, People's Republic of China aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/7(2015-07-01), 1-11 1432-881X 134:7<1 2015 134 214 https://doi.org/10.1007/s00214-015-1684-9 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1684-9 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Yang Jucai School of Energy and Power Engineering, Inner Mongolia University of Technology, 010051, Hohhot, People's Republic of China aut NATIONALLICENCE 700 1- Wang Jing School of Energy and Power Engineering, Inner Mongolia University of Technology, 010051, Hohhot, People's Republic of China aut NATIONALLICENCE 700 1- Hao Yanru School of Energy and Power Engineering, Inner Mongolia University of Technology, 010051, Hohhot, People's Republic of China aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/7(2015-07-01), 1-11 1432-881X 134:7<1 2015 134 214