Theoretical studies of structures and stabilities of endohedral fullerenes X0/n+@C32 (X = H, Li, Na, K, Be, Mg, Ca, B, Al, C, Si, N, P, n = 1-3)

被引：21

作者：

Sun, Lili ^{[1
]}

Chang, Yingfei ^{[1
]}

Hong, Bo ^{[1
]}

Wang, Rongshun ^{[1
]}

机构：

[1] NE Normal Univ, Fac Chem, Inst Funct Mat Chem, Changchun 130024, Jilin, Peoples R China

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2007年 / 107卷 / 05期

关键词：

C-32; endohedral fullerenes; structure; stability;

D O I：

10.1002/qua.21248

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：

Based on the D3C32 fullerene, the equilibrium geometries, electron-c structures, and binding energies of the endohedral fullerenes X0/n+@C-32 (X = H, Li, Na, K, Be, Mg, Ca, B, Al, C, Si, N, P, n = 1-3) have been calculated using the DFT/B3LYP/6-31G(d) method. The results show that the C,, cages are slightly enlarged due to encapsulation, and the sizes of non-neutral molecules are smaller than the corresponding neutral ones. Cages containing Li, Na, and Ca and most of the cations, except Na+ and K+, are energetically favorable. (c) 2006 Wiley Periodicals, Inc.

引用

页码：1241 / 1247

页数：7

共 50 条

[21] Density functional theoretical study of A series of pentazolide compounds An(N5)q6-n (A=B, Al, Si, P, and S; n=1-3; q=+1, 0,-1,-2, and-3)
Li, Qian Shu
Zhang, Yan
THEORETICAL CHEMISTRY ACCOUNTS, 2007, 118 (02) : 399 - 405
[22] Stability of X4Yq24(X = C, Si;Y = B,Al, C, Si, N, P;q = 4 to 4) and C28X4(X = H, F, Cl, Br, I)
Journal of Molecular Structure, 392 (1-3):
[23] Modeling of Mg12O11-X (X = B, N, P and S) Nanostructured Materials as Sensors for Melamine (C3H6N6)
Louis, Hitler
Udoh, Esther U.
Amodu, Ismail O.
Ekereke, Ernest E.
Isang, Bartholomew B.
Onyebuenyi, Izubundu B.
Adeyinka, Adedapo S.
JOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY, 2022, 21 (08): : 999 - 1021
[24] Theoretical studies on the interaction of some endohedral fullerenes {[X@C60]- (X = F-, Cl-, Br-) or [M@C60] (M = Li, Na, K)} with [Al(H2O)6]3+ and [Mg(H2O)6]2+ cations
Salehzadeh, Sadegh
Yaghoobi, Fereshteh
Bayat, Mehdi
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2014, 1034 : 73 - 79
[25] Structures of [M(Ura-H)(H2O)n]+ (M=Mg, Ca, Sr, Ba; n=1-3) complexes in the gas phase by IRMPD spectroscopy and theoretical studies
Power, Barry
Haldys, Violette
Salpin, Jean-Yves
Fridgen, Travis D.
JOURNAL OF MASS SPECTROMETRY, 2016, 51 (03): : 236 - 244
[26] Stability of X4Y24q (X=C, Si; Y=B, Al, C, Si, N, P; q=-4 to 4) and C28X4 (X=H, F, Cl, Br, I)
Zhong, SJ
Liu, CW
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1997, 392 : 125 - 136
[27] C32 Si32 and B16N16 as anode electrodes of Li-, Na- and K-ion batteries: theoretical examination
Razavi, Razieh
Nasrollahzadeh, Behnam
Mirhosseinei, Syed Abolghasem
Lariche, Milad Janghorban
Najafi, Meysam
BULLETIN OF MATERIALS SCIENCE, 2019, 42 (01)
[28] Structures and magnetic properties of mono-doped fullerenes C59Xn and C59X(6-n)- (X = B-, N+, P+, As+, Si):: isoelectronic analogues of C60 and C606-
Jiao, HJ
Chen, ZF
Hirsch, A
Thiel, W
JOURNAL OF MOLECULAR MODELING, 2003, 9 (01) : 34 - 38
[29] An Ultimate Investigation on the Adsorption of Amantadine on Pristine and Decorated Fullerenes C59X (X=Si, Ge, B, Al, Ga, N, P, and As): A DFT, NBO, and QTAIM Study
Mohammadi, Mohsen Doust
Salih, Idris H.
Abdullah, Hewa Y.
JOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY, 2021, 20 (01): : 23 - 39
[30] 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, TM
Yanov, I
Leszczynski, J
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2005, 105 (04) : 429 - 436

← 1 2 3 4 5 →