Interaction of C₅₉Si with Si based clusters: a study of Janus nanostructures

Abstract

Using density functional theory with the generalized gradient approximation (GGA), we show that carbon-silicon Janus anisotropic nanostructures can be synthesized by using C(59)Si heterofullerene as a seed where the doped Si atom preferentially attaches to some well-known silicon and silicon based clusters such as Si(10), WSi(12), TiSi(16), and BaSi(20). The interaction energy of these clusters with C(59)Si varies from 0.9 to 1.9 eV. The anisotropy of the resulting carbon-silicon Janus structures produces large dipole moments (4-9 D), anisotropic distributions of electronic orbitals, and the anisotropic reactivity.

Single Si‐doped fullerene as a catalyst in the oxygen reduction reaction: A quantum chemical insight

“…These E f values are consistent with those in the more recent work [46] and are in nice agreement with our B3LYP calculations (vide infra). As to the HOMO/LUMO energy gap, the value of 2.259 eV seems overestimated, because it is almost twice as low as those in [46] (1.17 eV) and in an earlier work [47] (1.20 eV).…”

“…The energy of Si‐doping of fullerene ( E f ) was estimated by PW91 method as 5.4 eV [44] or 5.08 eV [45], and the HOMO–LUMO gap in С 59 Si was calculated to be 2.259 eV [45]. These E f values are consistent with those in the more recent work [46] and are in nice agreement with our B3LYP calculations (vide infra). As to the HOMO/LUMO energy gap, the value of 2.259 eV seems overestimated, because it is almost twice as low as those in [46] (1.17 eV) and in an earlier work [47] (1.20 eV).…”

Structural, elastic, electronic and optical properties of various mineral phases of TiO2from first-principles calculations

“…A single-crystal tetragonal anatase/α-PbO 2 structure, polycrystallion anatase/baddeleyite structure, and baddeleyite/α-PbO 2 phase transitions have been found at 4.5, 13, and 7 GPa [34], respectively. Moreover, columbite [35], baddeleyite [35], pyrite [35,36], fluorite [35,[37][38][39], and cotunnite [35,[40][41][42] phases, as well as the pressure-induced phase transitions of TiO 2 [43], have been reported. Unfortunately, the bulk properties of these phases have not been commonly reported and some properties of some of the phases have not been investigated.…”