High stability of the goldalloy fullerenes: A density functional theory investigation ofM₁₂@Au₂₀(M= Na, Al, Ag, Sc, Y, La, Lu, and Au) clusters

Abstract

Discovering highly stable metal fullerenes such as the celebrated C 60 is interesting in cluster science as they have potential applications as building blocks in new nanostructures. We here investigated the structural and electronic properties of the fullerenes M 12 @Au 20 (M =Na, Al, Ag, Sc, Y, La, Lu, and Au), using a first-principles investigation with the density functional theory. It is found that these compound clusters possess a similar cage structure to the icosahedral Au 32 fullerene. La 12 @Au 20 is found to be particularly stable among these clusters. The binding energy of La 12 @Au 20 is 3.43 eV per atom, 1.05 eV larger than that in Au 32 . The highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap of La 12 @Au 20 is only 0.31 eV, suggesting that it should be relatively chemically reactive.

Doped golden fullerene cages

“…15,16 The surge of interest in hollow nanostructures, together with the wide range of possibilities offered by nanoalloys with respect to elemental clusters, 17 has led recently to the study of bimetallic cages. [18][19][20][21] However, these studies are often limited to the investigation of a single metal atom encapsulated into a golden cage, [22][23][24][25][26][27] whereas a systematic study of the stability of golden cages after doping with other metallic species is still missing.…”

Structural, electronic, and magnetic properties in FeAlAu n ( n = 1–6) clusters: A first-principles study

“…To the best of our knowledge, no systematical theoretical study of MN-doped gold clusters FeAlAu n (M = Fe, N = Al) has been reported. In our previous work, [38][39][40][41] the geometries, electronic and magnetic properties of FeAu 6 and AlAu n clusters were studied using the relativistic all-electron density functional theory. In this work, we extend our investigation on FeAlAu n (n = 1-6) clusters to explore their geometrical structures, electronic and magnetic properties.…”

Scanning tunneling microscopy study of molecular growth structures of Gd@C82on Cu(111)

“…Endohedral metallofullerenes have stimulated great interest because of their unique structures and electronic properties, which have been extensively studied both theoretically and experimentally with regard to being associated with the exchange of electrons between the entrapped metal complex and the fullerene cage. [1][2][3][4][5][6][7] Moreover, in fullerene-based electronic applications, the molecular orientation, adsorption geometry, and packing density of fullerene strongly influence the conductance, and the formation of well-ordered fullerene structures can greatly improve the performance of the device, which motivates a considerable amount of research on the adsorption, structures, and/or self-assembly of fullerene-based adlayers on metal surfaces. [8][9][10][11] For fullerenes absorbed on a metal substrate, the hybridization of molecular frontier orbitals with the wave functions of the underlying metal substrate results in an inhomogeneous charge distribution around the carbon cage, which further affects the orientations and nucleation behaviors as well as the electronic structures of the fullerenes.…”