Endohedral group-14-element clusters TM@E₉(TM = Co, Ni, Cu; E = Ge, Sn, Pb) and their low-dimensional nanostructures: a first-principles study

Abstract

The endohedral group-14-based clusters with the encapsulation of transition metal, which are termed as [TM@Em]n- (TM = transition metal, E = group-14 elements), have lots of potential applications and have...

Quantitative Descriptions of Dewar‐Chatt‐Duncanson Bonding Model: A Case Study of Zeise and Its Family Ions

“…The phenomena that Coulomb interaction ΔE elstat contributes higher than the orbital interaction ΔE orb has been observed in endohedral TM@E 9 (TM = Co, Ni, Cu; E = Ge, Sn, Pb) anions. [22] Both ΔE elstat and ΔE orb decrease from X = F to I, while ΔE Pauli keeps almost constant, leading to a reducing ΔE int trend from X = F to I.…”

Geometries, electronic structures, and bonding properties of endohedral Group‐14 Zintl clusters TM@E10 (TM = Fe, Co, Ni; E = Ge, Sn, Pb)

“…First, the HOMO‐LUMO gap which could be used to assess the stability of clusters is ranging from 0.18 to 1.30 eV. The gaps here are obviously smaller than those of the [TM@E 9 ] n − (TM = Co, Ni, Cu; E = Ge, Sn, Pb; n = 5–3) clusters, 41 indicating the relatively lower stability of [TM@E 10 ] n − clusters. In particular, the HOMO‐LUMO gap of [Ni@E 10 ] n − series are all above 1 eV.…”

“…40 Previous studies on Group 14 Zintl clusters have shown that the PBE0/ def2-TZVPPD with PCM(H 2 O) could provide reliable results close to the experimental observations. 9,41 The atomic charge distribution and bond orders were computed via natural bond orbital (NBO) 42 at PBE0/def2-TZVPPD. All the above calculations were conducted by employing Gaussian 09 program.…”

“…A polarizable continuum model of water solution was adopted to compensate for the negative charge of the cluster 40 . Previous studies on Group 14 Zintl clusters have shown that the PBE0/def2‐TZVPPD with PCM(H 2 O) could provide reliable results close to the experimental observations 9,41 . The atomic charge distribution and bond orders were computed via natural bond orbital (NBO) 42 at PBE0/def2‐TZVPPD.…”

Geometries, Electronic Structures, Bonding Properties, and Stability Strategy of Endohedral Metallofullerenes TM@C28 (TM = Sc−, Y−, La−, Ti, Zr, Hf, V+, Nb+, Ta+)

“…Recently, we found that the EDA analysis could describe the bonding nature of EMFs [56] and Zintl clusters [57,58] well. Thus, to study the bonding nature between the encapsulated metal and fullerenes C 28 , we performed the EDA analysis on TM@C 28 .…”