A computational study of the endohedral fullerene GeH4@C60

被引：10

作者：

Peng, Sheng ^{[1
]}

Li, Xiao Jun ^{[2
]}

Zhang, Deng Xin ^{[1
]}

Zhang, Yan ^{[1
]}

机构：

[1] Soochow Univ, Affiliated Hosp 4, Dept Anesthesiol, Wuxi 214062, Jiangsu, Peoples R China

[2] Weinan Teachers Univ, Dept Chem & Chem Engn, Weinan 714000, Shaanxi, Peoples R China

来源：

STRUCTURAL CHEMISTRY | 2009年 / 20卷 / 05期

关键词：

Endohedral fullerene; Electronic property; Stability; Vibrational frequency; DFT; ELECTRONIC-PROPERTIES; NITROGEN; STABILIZATION; STABILITIES; COMPLEXES; LEVEL; C-60;

D O I：

10.1007/s11224-009-9468-2

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structures, stabilities, and electronic properties of the endohedral fullerene GeH4@C-60 have been systematically studied by using the hybrid DFT-B3PW91 functional in conjunction with 6-31G(d) basis sets. Our calculated results show that the GeH4 molecule is more compact in the center of the C-60 cage and exists in molecular form inside the fullerene. The Zero-Point and BSSE corrected binding energy of GeH4@C-60 is -1.77 eV. The calculated HOMO-LUMO energy gap, the vertical ionization potentials (VIP) and vertical electron affinities (VEA) are similar to that of C-60 cage. It is indicated that GeH4@C-60 also seems to be very stable species. Natural population analysis on the GeH4@C-60 reveals that the central GeH4 only gain -0.06 charges from the C-60 cage. Additionally, the vibrational frequencies and active infrared intensities of GeH4@C-60 are also discussed.

引用

页码：789 / 794

页数：6

共 45 条

[11] Structural and electronic properties of endofullerenes X@C60 [J].

Erkoç, S ;

Türker, L .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2003, 634 :195-199

[12] Metal-polyhydride molecules are compact inside a fullerene cage [J].

Gagliardi, L .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2005, 1 (06) :1172-1175

[13] Two contrary effects of electron transfer on the structures and stability of dimetallofullerenes [J].

Gan, Li-Hua .

CHEMICAL PHYSICS LETTERS, 2006, 429 (1-3) :185-188

[14]

GEORGES T, 1990, J AM CHEM SOC, V112, P2130, DOI DOI 10.1021/JA00162A014

[15] The atomic nature of endohedrally encapsulated nitrogen N@C60 studied by density functional and Hartree-Fock methods [J].

Greer, JC .

CHEMICAL PHYSICS LETTERS, 2000, 326 (5-6) :567-572

[16] Optical properties of endohedral Li@C60 [J].

Gromov, A ;

Krawez, N ;

Lassesson, A ;

Ostrovskii, DI ;

Campbell, EEB .

CURRENT APPLIED PHYSICS, 2002, 2 (01) :51-55

[17] LANTHANUM COMPLEXES OF SPHEROIDAL CARBON SHELLS [J].

HEATH, JR ;

OBRIEN, SC ;

ZHANG, Q ;

LIU, Y ;

CURL, RF ;

KROTO, HW ;

TITTEL, FK ;

SMALLEY, RE .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (25) :7779-7780

[18] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES [J].

HEHRE, WJ ;

DITCHFIELD, R ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2257-+

[19] Phosphorous trapped within buckminsterfullerene [J].

Larsson, JA ;

Greer, JC ;

Harneit, W ;

Weidinger, A .

JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (18) :7849-7854

[20] Structures and stabilities of endohedral fullerenes: X@C24H24 (X = H, Li, Li+, Na, Na+, K, K+, Be, Mg, Mg2+, Ca, Ca2+, B, Al, C, Si, N and P) [J].

Li, Xiao Jun .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009, 896 (1-3) :25-29

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