Ternary 14-electron XB2Be2 (X = Si, Ge, Sn, Pb) clusters: a planar tetracoordinate silicon (ptSi) system and its ptGe/Sn/Pb congenersElectronic supplementary information (ESI) available: Cartesian coordinates for GM clusters XB2Be2 (X = Si/Ge/Sn/Pb) (1–4) at the PBE0-D3/def2-QZVP level (Table S1); orbital composition analyses for SiB2Be2 (1) and PbB2Be2 (4) clusters (Tables S2 and S3); top lowest-lying structures and their relative energies (Fig. S1); Wiberg bond indices (WBIs) and natural atomic charges for clusters 1–4 (Fig. S2); comparative root-mean-square deviations (RMSDs) of cluster 1 during the BOMD simulations at room temperature (298 K) and at a higher temperature (1200 K) (Fig. S3); and canonical molecular orbitals (CMOs), AdNDP bonding scheme, as well as electron localization function (ELF) analysis of cluster 4 (Fig. S4 and S5). See DOI: 10.1039/d1cp05226h
In: Physical chemistry chemical physics, Jg. 24 (2022), Heft 11, S. 7068-7076
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Titel: |
Ternary 14-electron XB2Be2 (X = Si, Ge, Sn, Pb) clusters: a planar tetracoordinate silicon (ptSi) system and its ptGe/Sn/Pb congenersElectronic supplementary information (ESI) available: Cartesian coordinates for GM clusters XB2Be2 (X = Si/Ge/Sn/Pb) (1–4) at the PBE0-D3/def2-QZVP level (Table S1); orbital composition analyses for SiB2Be2 (1) and PbB2Be2 (4) clusters (Tables S2 and S3); top lowest-lying structures and their relative energies (Fig. S1); Wiberg bond indices (WBIs) and natural atomic charges for clusters 1–4 (Fig. S2); comparative root-mean-square deviations (RMSDs) of cluster 1 during the BOMD simulations at room temperature (298 K) and at a higher temperature (1200 K) (Fig. S3); and canonical molecular orbitals (CMOs), AdNDP bonding scheme, as well as electron localization function (ELF) analysis of cluster 4 (Fig. S4 and S5). See DOI: 10.1039/d1cp05226h
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Autor/in / Beteiligte Person: | Zhao, Lian-Qing ; Guo, Jin-Chang ; Zhai, Hua-Jin |
Link: | |
Zeitschrift: | Physical chemistry chemical physics, Jg. 24 (2022), Heft 11, S. 7068-7076 |
Veröffentlichung: | 2022 |
Medientyp: | serialPeriodical |
ISSN: | 1463-9076 (print) |
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