Anion photoelectron spectroscopy and density functional theory study of TM₂Si_n⁻ (TM = V, Cr; n = 14–20) clusters

Abstract

We investigate the structural evolution and electronic properties of medium-sized silicon cluster anions doped with two transition metal atoms, TM2Sin− (TM=V, Cr; n = 14–20), by using mass-selective anion photoelectron...

Cr2Gen− (n = 15–20) clusters with two Cr atoms exhibited antiferromagnetic coupling

“…The calculated results show that these clusters mainly belong to two structural families (tubular structures for sizes n = 15–16, and fullerene‐like‐based structures for n = 17–20), which are similar to that of TM 2 Si 14–20 − (TM = Ti, V, Cr) clusters 40,48 . Structure 15A adopts a cage structure consisting of a five‐membered ring of Ge atoms, a six‐membered ring of Ge atoms, and a triangular pyramid, with a Cr 2 dimer enclosed inside.…”

“…16C adopts a fullerene‐like Cr 2 @Ge 12 motif capped by a four‐membered ring of Ge atoms. Isomer 17A is a slightly distorted fullerene‐like Cr 2 @Ge 12 motif, which prefers to be adopted by TM 2 Si n − (TM = V, Cr) 40 clusters and larger size ( n = 18–20) Cr 2 Ge n − , expect for isomers 18A and 19B with the same motif as that of 16C. The lowest‐lying isomer of Cr 2 Ge 17 − shares the same geometric configuration as that of Cr 2 Si 17 − 40 .…”

Structural evolution and electronic properties of pure and semiconductor atom doped in clusters: Inn−, InnSi−, and InnGe− (n = 3–16)

“…Obtaining reliable cluster structures is prerequisite for unveiling their properties. Therefore, global searches for the ground state structures of In n À , In n Si À , and In n Ge À (n = 3-16) clusters were conducted by using a homemade genetic algorithm [34][35][36] incorporated with the quantum chemistry software ORCA 37 for energy calculations. The built-in def2-SVP basis set 38,39 and the generalized gradient approximation (GGA) with the BP86 40,41 functional were adopted for DFT calculations.…”

Structural evolution and electronic properties of neutral and anionic TiASil (A = Sc, Ti; l ≤ 12): relatively stable TiASi4 as a structural unit

“…[1][2][3][4][5][6] Particularly, transition-metal-doped silicon compounds can be good candidates for developing a framework of assembly materials; they also exhibit optical, electrical, and catalytic properties. [7][8][9][10][11][12][13][14][15] Scandium and titanium are the first two elements in the transition-metal group, and their extranuclear, valence electron structures are represented by 3d 1 4s 2 and 3d 2 4s 2 , respectively. Thus, their largely inactive 3d orbitals can combine with the dangling bonds of bare silicon clusters to form more stable structures than those of the bare clusters and exhibit several unique physicochemical properties.…”