Proliferating miller indices of C20 fullerene device under DFT-NEGF regime

The impact of Fe atom on the spin-filter and spin thermoelectric properties of Au-Fe@C20-Au monomer and dimer systems

“…After optimization, the resultant molecules were placed between Au (100) electrodes and connected through a single contact to the electrodes. The structure of C 20 fullerene in connection with the Au electrodes has been considered in various articles in recent years 14,22,[41][42][43][44][45][46][47][48][49][50] . After the optimization of the considered structures, the obtained results in our calculations were very close to results calculated by other groups including 14,22,41,42 .…”

Quantum‐chemical approaches in the study of fullerene and its derivatives by the example of the most typical cycloaddition reactions: A review

“…The geometrical parameters and electrochemical properties of single fullerene molecules are attractive in terms of practical application. They are being successfully studied in areas such as medicine [20][21][22][23][24], solar energy [25][26][27][28][29][30][31][32][33][34][35][36][37][38][39], and technology [40][41][42][43][44][45]. Compounds possessing unique [46][47][48], electrophysical [49][50][51], mechanical [52][53][54], tribological [55][56][57], sorption [58][59][60][61], and biological properties [62][63][64] and even new dyes and catalysts [65][66][67]…”

“…Therefore, in view of the active development of the use of fullerene as an electron acceptor in solar cells, it is quite reasonable that numerous HOMO-LUMO quantum-chemical calculations are performed, both for exohedral and endohedral fullerenes with various addends. In a number of articles [25][26][27][28][29][30][31][32][33][34][35][36][37][38][39], DFT methods were used to study the structures and electronic properties of lower fullerenes (C 20 , C 30 ) and products (P) of their functionalization (C 20 H 10 , C 21 H 12 , C 30 H 10 , C 36 H 12 ): PBE [80]/DZP [19] with the Monkhorst-Pack k-point sampling of 1 × 1 × 100 for Brillouin zone [25], B3LYP/6-31G [26], B3LYP/6-311++G(d,p) [27,81].…”