C₅₄Si₆ heterofullerene as a potential gas sensor for CO, NO, and HCN detection

Abstract

The C54Si6 heterofullerene can be expected to be an excellent gas sensor for CO, NO, and HCN detection.

Hydrogenated Si12Au20 cluster as a molecular sensor with high performance for NH3 and NO detection: A first-principle study

“…S2 of Supplementary Information). Furthermore, the adsorption of the NO molecule results in a magnetic moment of approximately 1 μB, which is similar to the adsorp-tion of NO on other nonmagnetic clusters [5,[12][13][14]. The HOMO-LUMO Table 2 Calculated adsorption energy (Eads), charge transfer from the Si12Au20 cluster to molecules (ET), the shortest distances between the Si12Au20 cluster and molecules (D), and the HOMO-LUMO gap (Eg) for the configurations of CH4, CO2, H2, N2, H2O and O2 adsorption on the Si12Au20 cluster.…”

Heterofullerene MC59 (M = B, Si, Al) as Potential Carriers for Hydroxyurea Drug Delivery

“…Therefore, doping by B, Si and Al atoms has improved the reactivity of C 60 remarkably. In SiC 59 , the decrease of E g is less significant than the case of BC 59 and AlC 59 , which could be explained by the Si atom is valence isoelectronic with C atom [ 7 ].…”

“…Generally, the energetic threshold separating the adsorption energy of physisorption and chemisorption is about 0.5 eV per adsorbed species [ 47 ]. Due to the relatively more considerable adsorption energy, the interaction between the HU and the MC 59 should be chemisorption [ 5 , 6 , 7 , 8 ]. It can be seen that the HU-AlC 59 mixture has the largest adsorption energy and is the most stable one among the three complexes.…”

“…It can be seen from Figure 5 that in MC 59 the HOMO and LUMO are mainly distributed around the M-dopant with different orbital shapes, which is in agreement with previous reports [ 21 , 22 ]. However, after the HU molecule adsorbed on the MC 59 ( Figure 6 ), the original charge density above the M-dopant atom disappeared for both HOMO and LUMO, which indicates the relatively stronger interaction between HU and MC 59 [ 7 ].…”

“…Nanomaterials, such as C 60 and its derivatives, have become increasingly important in gas sensors and biomedicine, especially in the field of drug delivery [ 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 ]. As the routine methods of drug administration, which suffered from the problems of lacking target specificity and unavoidable side effects, are in great need of improvement [ 9 ], much efforts have been done to develop new drug delivery systems based on nanomaterials.…”