TY - JOUR

T1 - Electronic structure and chemical stabilization of C28 fullerene

AU - Makurin, Yu.

AU - Sofronov, A.

AU - Gusev, A.

AU - Ivanovsky, A.

PY - 2001/8/1

Y1 - 2001/8/1

N2 - The ab initio density functional theory (DFT) method was used to carry out self-consistent calculations of the electronic structure of "mixed" C-28-based fullerenes: (1) heterofullerenes C24N4, C24B4, (2) exohedral complexes C28M4 (M = H, F, Cl, Br), (3) endohedral complexes M@C-28 with 2p- (M = B, C, N, O), and (4) endohedral complexes M@C-28 with 3d-atoms (M = Sc, Ti, V, Cr, Fe, Cu). The electronic structure, charge distributions, chemical bonding and comparative stability in the series of these complexes are analyzed. Studying different types of C-28 functionalization, we established that the optimum chemical stability conditions are met for (1) C24B4 from the series of heterofullerenes, (2) C28F4 from the series of exocomplexes, (3) B@C-28 from the series of endocomplexes with participation of 2p-atoms, and (4) Ti@C-28 from the series of endocomplexes with participation of 3d-atoms. Possible mechanisms of C28 stabilization are discussed depending on the method of functionalization and the type of a "guest" atom. (C) 2001 Elsevier Science B.V. All rights reserved.

AB - The ab initio density functional theory (DFT) method was used to carry out self-consistent calculations of the electronic structure of "mixed" C-28-based fullerenes: (1) heterofullerenes C24N4, C24B4, (2) exohedral complexes C28M4 (M = H, F, Cl, Br), (3) endohedral complexes M@C-28 with 2p- (M = B, C, N, O), and (4) endohedral complexes M@C-28 with 3d-atoms (M = Sc, Ti, V, Cr, Fe, Cu). The electronic structure, charge distributions, chemical bonding and comparative stability in the series of these complexes are analyzed. Studying different types of C-28 functionalization, we established that the optimum chemical stability conditions are met for (1) C24B4 from the series of heterofullerenes, (2) C28F4 from the series of exocomplexes, (3) B@C-28 from the series of endocomplexes with participation of 2p-atoms, and (4) Ti@C-28 from the series of endocomplexes with participation of 3d-atoms. Possible mechanisms of C28 stabilization are discussed depending on the method of functionalization and the type of a "guest" atom. (C) 2001 Elsevier Science B.V. All rights reserved.

UR - https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=tsmetrics&SrcApp=tsm_test&DestApp=WOS_CPL&DestLinkType=FullRecord&KeyUT=000170093100007

UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=0035425585

U2 - 10.1016/S0301-0104(01)00342-1

DO - 10.1016/S0301-0104(01)00342-1

M3 - Article

VL - 270

SP - 293

EP - 308

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

IS - 2

ER -