Ab initio quantum chemical studies of fullerene molecules with substitutes C59X [XSi, Ge, Sn], C59X− [XB, Al, Ga, In], and C59X [XN, P, As, Sb]

Simeon, Tomekia; Yanov, Ilya; Leszczyński, Jerzy

doi:10.1002/qua.20718

Cited by 35 publications

(22 citation statements)

References 59 publications

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“…, is 5.080 eV. These are in agreement with previous calculations and experiments [34][35][36][37]. For C 59 Si the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) is 1.17 eV, lower than that (1.61 eV) of C 60 .…”

Section: Resultssupporting

confidence: 90%

Interaction of C₅₉Si with Si based clusters: a study of Janus nanostructures

Zhou

et al. 2010

J. Phys.: Condens. Matter

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Using density functional theory with the generalized gradient approximation (GGA), we show that carbon-silicon Janus anisotropic nanostructures can be synthesized by using C(59)Si heterofullerene as a seed where the doped Si atom preferentially attaches to some well-known silicon and silicon based clusters such as Si(10), WSi(12), TiSi(16), and BaSi(20). The interaction energy of these clusters with C(59)Si varies from 0.9 to 1.9 eV. The anisotropy of the resulting carbon-silicon Janus structures produces large dipole moments (4-9 D), anisotropic distributions of electronic orbitals, and the anisotropic reactivity.

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Section: Resultssupporting

confidence: 90%

Interaction of C₅₉Si with Si based clusters: a study of Janus nanostructures

Zhou

et al. 2010

J. Phys.: Condens. Matter

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“…As for the theoretical side, several literatures have bad attention to the heterofullerenes [9,[11][12][13][23][24][25][26][27][28]. However, most of the studies mainly focus on the geometries and ordinary electronic structures of the doped fullerenes.…”

Section: Introductionmentioning

confidence: 99%

Doping the Buckminsterfullerene by Substitution: Density Functional Theory Studies of C₅₉X (X = B, N, Al, Si, P, Ga, Ge, and As)

Bai

Liu

et al. 2012

Journal of Chemistry

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The heterofullerenes C59X (X = B, N, Al, Si, P, Ga, Ge, and As) were investigated by quantum chemistry calculations based on density functional theory. These hybrid cages can be seen as doping the buckminsterfullerene by heteroatom substitution. The geometrical structures, relative stabilities, electronic properties, vibrational frequencies, dielectric constants, and aromaticities of the doped cages were studied systemically and compared with those of the pristine C60cage. It is found that the doped cages with different heteroatoms exhibit various electronic, vibrational, and aromatic properties. These results imply the possibility to modulate the physical properties of these fullerene-based materials by tuning substitution elements.

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“…In these systems, the main result of doping is a rearrangement of the electronic distribution on specific locations of the cage, the new bonding nature of the affected sites depending on the impurities identity and amount. [1][2][3][4][5][6][7] By focusing on substitutional doping, in which foreign atoms replace carbon atoms, the case of silicon doping stands out as the most studied one. [8][9][10][11][12][13][14][15][16][17][18][19] Most likely, this is due to the intriguing behavior of the Si atoms prone to sp 3 bonding but constrained to arrange in a sp 2 fashion within the fullerene geometry.…”

Section: Introductionmentioning

confidence: 99%

Stability of charged Si-doped heterofullerenes: A first-principles molecular dynamics study

Matsubara

Massobrio

2009

Phys. Rev. B

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We study the structural stability of the singly and doubly charged ͑positively and negatively͒ Si-doped heterofullerene C 30 Si 30 via density-functional theory calculations combined with first-principles molecular dynamics. Geometry optimization aimed at establishing the most stable configurations at T = 0 K shows that C 30 Si 30 undergoes very limited changes in the bond lengths after addition or extraction of one or two electrons. Consideration of thermal motion reveals that the dynamical stability is not significantly altered in C 30 Si 30 − with respect to the neutral case. On the contrary, Si-Si and C-C bond stretching followed by rapid fragmentation, occurring in less than 1 ps, are observed for C 30 Si 30 −− . This effect is encountered in two sets of calculations performed with the periodic cell and the isolated cell boundary conditions for the heterofullerene. In the periodic case, fragmentation is due to the predominance of Si atoms carrying charges of equal sign in the Si-rich portion of the cage. In the isolated case, the number of neighboring charges of equal sign is reduced but the strength of the residual repulsive interaction is sufficient to destabilize the network at finite temperature. The lack of stability of doubly charged Si-doped heterofullerenes confirms that the observed charged species are the singly charged ones.

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Ab initio quantum chemical studies of fullerene molecules with substitutes C₅₉X [XSi, Ge, Sn], C₅₉X⁻ [XB, Al, Ga, In], and C₅₉X [XN, P, As, Sb]

Cited by 35 publications

References 59 publications

Interaction of C₅₉Si with Si based clusters: a study of Janus nanostructures

Interaction of C₅₉Si with Si based clusters: a study of Janus nanostructures

Doping the Buckminsterfullerene by Substitution: Density Functional Theory Studies of C₅₉X (X = B, N, Al, Si, P, Ga, Ge, and As)

Stability of charged Si-doped heterofullerenes: A first-principles molecular dynamics study

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Ab initio quantum chemical studies of fullerene molecules with substitutes C59X [XSi, Ge, Sn], C59X− [XB, Al, Ga, In], and C59X [XN, P, As, Sb]

Cited by 35 publications

References 59 publications

Interaction of C59Si with Si based clusters: a study of Janus nanostructures

Interaction of C59Si with Si based clusters: a study of Janus nanostructures

Doping the Buckminsterfullerene by Substitution: Density Functional Theory Studies of C59X (X = B, N, Al, Si, P, Ga, Ge, and As)

Stability of charged Si-doped heterofullerenes: A first-principles molecular dynamics study

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Ab initio quantum chemical studies of fullerene molecules with substitutes C₅₉X [XSi, Ge, Sn], C₅₉X⁻ [XB, Al, Ga, In], and C₅₉X [XN, P, As, Sb]

Interaction of C₅₉Si with Si based clusters: a study of Janus nanostructures

Interaction of C₅₉Si with Si based clusters: a study of Janus nanostructures

Doping the Buckminsterfullerene by Substitution: Density Functional Theory Studies of C₅₉X (X = B, N, Al, Si, P, Ga, Ge, and As)