Structure and Stability of Endohedral X@C60F, X@C60F2 (X = N, H), and (H@C60)2

被引：3

作者：

Jia, Jianfeng ^{[1
]}

Wu, Hai-Shun ^{[1
]}

Xu, Xiao-Hong ^{[1
]}

Zhang, Xian-Ming ^{[1
]}

Jiao, Haijun ^{[2
]}

机构：

[1] Shanxi Normal Univ, Sch Chem & Mat Sci, Linfen 041004, Peoples R China

[2] Univ Rostock, Leibniz Inst Katalyse eV, D-18059 Rostock, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2010年 / 114卷 / 17期

关键词：

ELECTRON-PARAMAGNETIC-RESONANCE; NOBLE-GAS ATOMS; METAL ATOMS; FULLERENES N-AT-C-60; SPECTRAL PROPERTIES; MAGNETIC-PROPERTIES; CHEMICAL-SHIFT; C-60; CAGE; COMPLEXES;

D O I：

10.1021/jp909808g

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structure and stability of endohedral X@C60Fn (X = N, H; n = 1, 2) and (H@C-60)(2) are computed at the B3LYP level of density functional theory. The most stable N@C60F has one endo N C bond, while N@C60F2 favors nitrogen atom at the cage center. Both H@C60F and H@C60F2 favor isomers with one endo C H bond. The most stable dimer structure, (H@C-60)(2), has one intercage C-C bond and two endo C-H bonds, and is stable below 650 K, but dissociates above 650 K.

引用

页码：7558 / 7562

页数：5

共 50 条

[21] ELECTRONIC-STRUCTURES OF THE ICOSAHEDRAL C60H60 AND C60F60 MOLECULES
CIOSLOWSKI, J
CHEMICAL PHYSICS LETTERS, 1991, 181 (01) : 68 - 72
[22] Mechanical properties and electronic structures of compressed C60, C60F60 and C60H60 molecules
Shen, Haijun
MOLECULAR SIMULATION, 2009, 35 (03) : 193 - 198
[23] 原子簇C60,C60H60和C60F60电子结构研究
王志中
沈尔忠
王利群
科学通报, 1991, (09) : 718 - 719
[24] ELECTRONIC STRUCTURE OF C-60 DERIVATIVES AT pi-CONJUGATION BREAKING IN MODELS C60H2, C-60-C2H4, C-60-C5H7N, C-60-C-(CH3)(2), AND C-59
Pavlenko, O. L.
Kulish, M. P.
Dmytrenko, O. P.
Zarytska, A. M.
Sendiuk, V. A.
Kachkovsky, O. D.
PROBLEMS OF ATOMIC SCIENCE AND TECHNOLOGY, 2018, (05): : 29 - 33
[25] Symmetry-Adapted Perturbation Theory Applied to Endohedral Fullerene Complexes: A Stability Study of H2@C60 and 2H2@C60
Korona, Tatiana
Hesselmann, Andreas
Dodziuk, Helena
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 5 (06) : 1585 - 1596
[26] Stability and electronic spectra of C70X2(X=H,F,Cl)
Teng, QW
Wu, S
Hao, C
Zhao, XZ
Tang, AQ
Feng, JK
ACTA CHIMICA SINICA, 1997, 55 (11) : 1072 - 1076
[27] On functionalized fullerenes C 60 X n
Vukicevic, Damir
Graovac, Ante
JOURNAL OF MATHEMATICAL CHEMISTRY, 2009, 45 (02) : 557 - 562
[28] The Concentration Control of Magnetic Fullerene C60•- Radical Anions in a Crystal Lattice of the (Bu4N+)2{(C60•-)C6H4Cl2}x{[CpMo(CO)2C60]-}2-x (x=1, 0.74) Complexes
Konarev, Dmitri V.
Khasanov, Salavat S.
Troyanov, Sergey I.
Otsuka, Akihiro
Yamochi, Hideki
Kitagawa, Hiroshi
Lyubovskaya, Rimma N.
CHEMISTRYSELECT, 2017, 2 (23): : 6640 - 6644
[29] Early stages in the addition to C60 to form C60Xn, X = H, F, Cl, Br, CH3, C4H9
Clare, BW
Kepert, DL
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2003, 621 (03): : 211 - 231
[30] FORMATION OF A SUPERSONIC BEAM OF C60H2X IN A KNUDSEN OVEN SOURCE CONTAINING C-60 AND HYDROGEN
HAN, KL
LU, RC
LIN, H
GALLOGY, EB
JACKSON, WM
CHEMICAL PHYSICS LETTERS, 1995, 243 (1-2) : 29 - 35

← 1 2 3 4 5 →