Magnetic properties of atomic clusters and endohedral metallofullerenes

First-principle study of structural, electronic and magnetic properties of (FeC)n (n = 1–8) and (FeC)8TM (TM = V, Cr, Mn and Co) clusters

“…Since the foundation of quantum mechanics, the magnetism has been extensively investigated and well understood. Many workers have witnessed increasing interest in the magnetic properties of clusters from both basic science and technological applications 1 . The magnetic behaviors of a cluster can be measured by the Stern-Gerlach deflection and XMCD (X-ray magnetic circular dichroism spectroscopy) in a molecular beam.…”

Fullerene derivatives as nano-additives in polymer composites

“…159,160 Fullerene C 60 and C 60 (OH) 18 have the potential to damage biological membranes in both hepatic and tumour microsomes via the action of 1 O 2 and other radical species, respectively. 161 Enhancement of UVA-photocatalytic performance of a fullerenol/TiO 2 nanocomposite in transparent antimicrobial coatings was demonstrated.…”

“…Mono-and dimetallofullerenes (e.g., La@C 82 and LaR 2 R@C 80 ) have been successfully synthesized, as well as complexes of fullerenes with metal nitrides (e.g., Sc 3 N@C 2n ) and more complex species, namely, encapsulated metal carbides (M n C 2 , n = 2 ± 4), hydrogenated metal carbides (Sc 3 CH), metal nitrogen carbides (M x NC, x = 1, 3), metal oxides (Sc y O z , y = 2, 4; z = 1 ± 3) and metal sulfides (M 2 S). 18 Endohedral metallofullerenes are a new class of compounds combining nanotechnology with organic and inorganic chemistry. Due to unique electronic structure, they have found wide application in various fields.…”

Comprehensive genetic algorithm forab initioglobal optimisation of clusters

“…Independently, different groups in the world have developed their own GA codes for ab initio optimisation of clusters. [23,26,[38][39][40][41][42][43] A large variety of elemental clusters have been explored, such as K n (n ≤ 20), [44] Cs n (n ≤ 20), [45] Al n + and Al n − (n ≤ 34), [46] 9-n Bi n (n = 0-4), [56] Sn m-n Bi n (m = 5-13, n = 1-2), [57] as well as metal oxide clusters such as (LiO) [1][2][3][4][5][6][7][8] [78] have been determined and their electronic properties have been investigated and compared with experiments. In the following, we will describe the technique details of CGA for cluster optimisation and give some examples for the practical applications of CGA for different kinds of elemental clusters, alloy clusters and metal oxide clusters.…”

“…[1][2][3][4][5][6][7] Due to surface effect and quantum confinement effect, the physical and chemical properties of a cluster may differ from its bulk counterparts significantly. The exotic properties of clusters offer many opportunities to construct novel nanoscale materials and devices.…”