Structure and stability of a silicon cluster on sequential doping with carbon atoms

Predictive coupled-cluster isomer orderings for some SinCm (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

“…48 Computational modeling has also been performed by several groups in order to describe small ground-state Si n C m clusters, [49][50][51][52][53][54][55][56][57][58][59][60][61][62][63][64][65][66][67] heterofullerenes, [68][69][70][71] cage structures, 72 silafullerenes, 73 and graphene-silicene bilayers.…”

Cl@Si20X20 cages: evaluation of encapsulation nature, structural rigidity, and 29Si-NMR patterns using relativistic DFT calculations

“…11–13 However, unlike sp 2 -carbon structures, silicon tends to form bonds through sp 3 -hybridization, 14 where exobonded and endohedral atoms are required for further stability. 15–27…”

“…[11][12][13] However, unlike sp 2 -carbon structures, silicon tends to form bonds through sp 3 -hybridization, 14 where exobonded and endohedral atoms are required for further stability. [15][16][17][18][19][20][21][22][23][24][25][26][27] In this sense, the endohedral chemistry of silicon-based species has been developed for Si 20 dodecahedral cages, which are able to incorporate a Cl À anion at the center of the structure. 28,29 This observed ability contrasts with carbo-cages, which usually introduce neutral and positively charged species.…”

SinC13-n (n = 1 – 12) Clusters: An All-electron DFT Investigation

“…They noted that the C atoms were found to form linear (n = 2), or single-ring (n = 1, 3) or double-rings (n = 4, 5) while the Si atoms preferred to attach to the carbon rings in the form of C2Si units. Recently, the evolution of electronic structures, charge redistributions and structural properties of SinCm (n + m = 10) clusters were studied by using the DFT [16]. Nazrulla et al suggested that carbon atoms were the electron rich centres, while silicon atoms were electron deficient in every alloy cluster.…”