DFT studies on endohedral fullereneC@ C60:: C centers the C60 cage

被引：12
|
作者：
Ren, XY
Liu, ZY [1 ]
Zhu, MQ
Zheng, KL
机构：
[1] Zhejiang Univ, Dept Chem, Hangzhou 310027, Peoples R China
[2] Zhejiang Educ Inst, Dept Chem, Hangzhou 310012, Peoples R China
[3] Guizhou Normal Univ, Coll Sci, Guiyang 550001, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 710卷 / 1-3期
关键词：
quantum chemistry; endoherdal fullerenes; electronic spectrum;
D O I：
10.1016/j.theochem.2004.09.010
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：
Structural and electronic properties Of C@C-60 were studied via Hartree-Fock self-consistent field (SCF) and density functional B3LYP levels of theory with the STO-3G, 6-31G(d) and 6-31G(d, p) basis sets. Both singlet and triplet were considered. The triplet structure with C on the center of the C-60 cage was proved to be global minimum on the C@C-60 molecular potential energy surface. The calculated HOMO-LUMO gaps as well as the electron affinity (EA) and the ionization potential (IP) were also presented as an indicator of the kinetic stability. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码：175 / 178
页数：4
相关论文
共 50 条
  • [31] The effect of atomic nitrogen on the C60 cage
    Nikawa, Hidefumi
    Araki, Yasuyuki
    Slanina, Zdenek
    Tsuchiya, Takahiro
    Akasaka, Takeshi
    Wada, Takehiko
    Ito, Osamu
    Dinse, Klaus-Peter
    Ata, Masafumi
    Kato, Tatsuhisa
    Nagase, Shigeru
    CHEMICAL COMMUNICATIONS, 2010, 46 (04) : 631 - 633
  • [32] Rotational dynamics of endohedral C60 fullerene complexes
    Hernandez-Rojas, J
    Breton, J
    Llorente, JMG
    JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1997, 58 (11) : 1689 - 1696
  • [33] Endohedral and substitutional doping of phosphorous in C60 structure
    Türker, L
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2003, 624 : 233 - 237
  • [34] C60 as a building block for nanoscale architectures: Self-assembling C60 nanorods and vesicles, DNA/C60 hybrids, and C60 in nanotrucks.
    Tour, JM
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1999, 218 : U64 - U64
  • [35] [60]Fullerene (C60)
    Nagata, Koichi
    Dejima, Eiji
    JOURNAL OF SYNTHETIC ORGANIC CHEMISTRY JAPAN, 2006, 64 (08) : 871 - 873
  • [36] ENDOHEDRAL CHEMISTRY - ELECTRONIC-STRUCTURES OF MOLECULES TRAPPED INSIDE THE C60 CAGE
    CIOSLOWSKI, J
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (11) : 4139 - 4141
  • [37] Jellium model potentials for the C60 molecule and the photoionization of endohedral atoms, A@C60
    Baltenkov, A. S.
    Manson, S. T.
    Msezane, A. Z.
    JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2015, 48 (18)
  • [38] Recoil tritium-C60 interaction:: a channel for endohedral encapsulation of tritium in C60
    Sahoo, RR
    Bokare, AD
    Patnaik, A
    CARBON, 2002, 40 (13) : 2453 - 2460
  • [39] Nesting of C60 around Au clusters on a C60 crystallite
    The Rowland Inst for Science, Cambridge, United States
    Surf Sci, 1-3 (L113-L118):
  • [40] Thermodynamic characteristics of phase transitions in C60 and C60 fullerenes
    Zhogova, KB
    Lebedev, BV
    MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY SECTION C-MOLECULAR MATERIALS, 1998, 11 (1-2): : 27 - 30
12345