DFT calculations of the structure and electronic properties of late 3d transition metal atoms endohedrally doping C60

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“…[4–8] A great number of applications ascribe mainly to their unique physical and chemical properties such as electrical conductance, ferroelectricity, nonlinear optical properties, and so forth. Especially, the hollow fullerene cages can be modified with the targeted structures and interesting electronic features by means of the endohedral atoms[9–17] and small molecules[18–22] or exohedral species,[23–25] and then establish the novel form of carbon materials, and extend the scope of applications. For understanding their potential applications, the structural and electronic properties of each fullerene derivative are an essential prerequisite and should be first explored.…”

Theoretical study on the smallest endohedral metallofullerenes: TM@C20 (TM = Ce and Gd)

“…Because the synthesis of the cage‐like structure of complexes formed by lanthanum atom and carbon cages 1, endohedral metallofullerenes having a single metal atom inside the spherical carbon cage are of interest as new molecules or materials with novel properties such as electrical conductance, magnetism, ferroelectricity, nonlinear optical properties, etc., which are expected to differ much from those of empty fullerenes. For further understanding these properties, theoretical calculations also play a crucial role in this system 2–22. For example, An et al 2 studied the transport properties of the endohedral Li@C 20 using the density functional nonequilibrium Green's function method, and found that the equilibrium conductance of Li@C 20 becomes larger than that of the empty C 20 molecule.…”

Molecular geometries, electronic properties, and vibrational spectroscopic studies of endohedral metallofullerenes TM@C24 and TM@C24H12 (TM = Cr, Mo, and W)

“…Moreover, these properties have also made them prominent species in nanotechnology [2][3][4] and bio-medicine [5][6][7]. Now there have been some previous theoretical and experimental studies on endohedral complexes doped with one metal atom [8][9][10][11][12][13][14][15][16][17][18][19][20]. For example, the stabilizations of C 28 fullerene with four tetrahedral valences have been investigated by mean of laser vaporization experiments and ab initio quantum chemical calculations [8].…”

“…Yue and Li [11] have reported the structures and electronic properties of TM@C 24 (TM = Mn, Fe, Co, Ni, Cu, and Zn) using the hybrid B3PW91 functional, and predicted that the most stable Fe@C 24 and Ni@C 24 are in their spin-triplet states while Co@C 24 exists in a spin-quartet state and there is no hybridization between Zn atomic orbitals and the C 24 cage orbitals. Estrada-Salas and Valladares [15] have studied the properties of late 3d transition metal endohedral C 60 using the density functional BPW91 with the DNP basis set, and pointed out that the Mn@C 60 , Fe@C 60 , Co@C 60 , and Ni@C 60 exist hybridization between the C 60 orbitals and the endoatom orbitals. Haufe et al [18] have also prepared the new alkaline earth metal endohedral fullerenes M@C n (M = Ca, Sr, Ba; n = 74, 76) by means of the RF-method, and proved that the spectroscopic data are successful isolation of the two IPR-isomers Sr@C 76 -I and II.…”