Cluster ab initio calculations for the C60F24, C60Cl24, and C60Br24 halofullerenes

被引：5

作者：

Kvyatkovskii, OE

Shelyapina, MG

Shchegolev, BF

Vorotilova, LS

Zakharova, IB

机构：

[1] Russian Acad Sci, AF Ioffe Physicotech Inst, St Petersburg 194021, Russia

[2] St Petersburg State Univ, Petrodvorets 198904, Russia

[3] Russian Acad Sci, IP Pavlov Physiol Inst, St Petersburg 199034, Russia

[4] Russian Acad Sci, IV Grebenshchikov Silicate Chem Inst, St Petersburg 199155, Russia

[5] St Petersburg State Tech Univ, St Petersburg 195251, Russia

来源：

PHYSICS OF THE SOLID STATE | 2002年 / 44卷 / 03期

基金：

俄罗斯基础研究基金会;

关键词：

D O I：

10.1134/1.1462716

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

This paper reports on ab initio cluster calculations of the equilibrium geometry, electronic structure, and vibrational properties of the C-60, C60F24, C60Cl24, C60Br24 molecules. (C) 2002 MAIK "Nauka / Interperiodica".

引用

页码：585 / 587

页数：3

共 15 条

[1] PREPARATION AND CHARACTERIZATION OF C60BR6 AND C60BR8 [J].

BIRKETT, PR ;

HITCHCOCK, PB ;

KROTO, HW ;

TAYLOR, R ;

WALTON, DRM .

NATURE, 1992, 357 (6378) :479-481

[2] THE RAMAN-SPECTRA OF C60BR6, C60BR8 AND C60BR24 [J].

BIRKETT, PR ;

KROTO, HW ;

TAYLOR, R ;

WALTON, DRM ;

GROSE, RI ;

HENDRA, PJ ;

FOWLER, PW .

CHEMICAL PHYSICS LETTERS, 1993, 205 (4-5) :399-404

[3]

EKLUND PC, 1993, FULLERENES, P221

[4]

Eletskii A. V., 1995, Physics-Uspekhi, V38, P935, DOI 10.1070/PU1995v038n09ABEH000103

[5]

FAGAN PJ, 1993, FULLERENES, P75

[6] VIBRATIONAL AND DIELECTRIC-PROPERTIES OF C-60 FROM DENSITY-FUNCTIONAL PERTURBATION-THEORY [J].

GIANNOZZI, P ;

BARONI, S .

JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (11) :8537-8539

[7]

Kitaev YE, 1996, MOL CRYST LIQ CRYS C, V7, P217

[8]

Kroto H.W., 1993, The Fullerenes

[9] Phonons and electron-phonon interaction in halogen-fullerene compounds [J].

Limonov, MF ;

Kitaev, YE ;

Chugreev, AV ;

Smirnov, VP ;

Grushko, YS ;

Kolesnik, SG ;

Kolesnik, SN .

PHYSICAL REVIEW B, 1998, 57 (13) :7586-7594

[10] ON BOND ORDERS AND VALENCES IN THE ABINITIO QUANTUM CHEMICAL THEORY [J].

MAYER, I .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1986, 29 (01) :73-84

← 1 2 →