Synthesis and Characterization of Boron-Doped Fullerenes

Cao, Bangwei; Xi-Huang, Zhou; Shi, Zujin; Zhaoxia, Jin; Gu, Zhennan; Xiao, Hongzhan; Wa,

doi:10.3866/pku.whxb19970304

Cited by 13 publications

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Prediction of Heterofullerene Stabilities: A Combined DFT and Chemometric Study of C₅₆Pt₂, C₅₇Pt₂and C₈₁Pt₂

Campanera

Balch

et al. 2005

Chemistry A European J

View full text Add to dashboard Cite

A systematic search of the regioisomers of the heterofullerenes, C57Pt2 and C56Pt2, has been carried out by means of density functional calculations to find the most stable structures. Both heterofullerenes incorporate two metal atoms into the fullerene surface. In the case of C57Pt2, one platinum atom substitutes one carbon atom of C60 and the other platinum atom replaces a C--C bond, whereas in C56Pt2 each platinum atom replaces one C--C bond. Several geometric factors were studied, three of which have particularly important effects on the relative stabilities of the regioisomers: the Pt--Pt separation, the number of C--C bonds remaining after substitution, and the type of C--C bond that is substituted. All these factors indicate that the deformation of the carbon framework is a general factor that governs the relative stabilities of the regioisomers. Because a high number of factors affect the stability of the heterofullerenes we also used chemometric techniques in this study. Partial least-squares (PLS) regression was used to establish the structure-energy relationships of C57Pt2 and C56Pt2 heterofullerenes. The understanding gained of the factors that affect the relative isomers stabilities has allowed us to predict the stabilities of larger disubstituted carbon cages, for example, C81Pt2 heterofullerene.

show abstract

Prediction of Heterofullerene Stabilities: A Combined DFT and Chemometric Study of C₅₆Pt₂, C₅₇Pt₂and C₈₁Pt₂

Campanera

Balch

et al. 2005

Chemistry A European J

View full text Add to dashboard Cite

show abstract

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

Yanov

Leszczyński

2005

Int J of Quantum Chemistry

View full text Add to dashboard Cite

ABSTRACT:This article presents the results of systematic ab initio quantum chemical study of charged and neutral analogues of fullerene molecules: C 59 X[XASi, Ge, Sn], C 59 X Ϫ [XAB, Al, Ga, In], and C 59 X ϩ [XAN, P, As, Sb]. Hartree-Fock (HF) and density functional theory (DFT) levels of theory with Stuttgart-Dresden basis set were used to investigate the structure and properties of substituted fullerene molecules. A replacement of fullerene carbon atom with a heteroatom results in a unique chemical site on the fullerene surface, which may be used as a reactive center or to modify the electronic properties. We show the possibility of utilization of substituted fullerenes as atom-like building units. Heteroatom substitution allows the tuning of the physical and chemical properties of original molecule for different material science and nanotechnology applications.

show abstract

Hetero-Carbon: Heteroatomic Molecules and Nano-structures of Carbon

Kharlamova

Kharlamov

Bondarenko

et al. 2013

NATO Science for Peace and Security Series B: Physics and Biophysics

View full text Add to dashboard Cite

Synthesis and Characterization of Boron-Doped Fullerenes

Cited by 13 publications

References 0 publications

Prediction of Heterofullerene Stabilities: A Combined DFT and Chemometric Study of C₅₆Pt₂, C₅₇Pt₂and C₈₁Pt₂

Prediction of Heterofullerene Stabilities: A Combined DFT and Chemometric Study of C₅₆Pt₂, C₅₇Pt₂and C₈₁Pt₂

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]

Hetero-Carbon: Heteroatomic Molecules and Nano-structures of Carbon

Contact Info

Product

Resources

About

Synthesis and Characterization of Boron-Doped Fullerenes

Cited by 13 publications

References 0 publications

Prediction of Heterofullerene Stabilities: A Combined DFT and Chemometric Study of C56Pt2, C57Pt2and C81Pt2

Prediction of Heterofullerene Stabilities: A Combined DFT and Chemometric Study of C56Pt2, C57Pt2and C81Pt2

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]

Hetero-Carbon: Heteroatomic Molecules and Nano-structures of Carbon

Contact Info

Product

Resources

About

Prediction of Heterofullerene Stabilities: A Combined DFT and Chemometric Study of C₅₆Pt₂, C₅₇Pt₂and C₈₁Pt₂

Prediction of Heterofullerene Stabilities: A Combined DFT and Chemometric Study of C₅₆Pt₂, C₅₇Pt₂and C₈₁Pt₂

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]