Prediction of a family of cage-shaped boric acid clusters

被引：18

作者：

Wang, WZ ^{[1
]}

Zhang, Y ^{[1
]}

Huang, KX ^{[1
]}

机构：

[1] Huazhong Univ Sci & Technol, Dept Chem, Wuhan 430074, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2005年 / 109卷 / 18期

关键词：

D O I：

10.1021/jp051300b

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：

Equilibrium geometries, energies, and vibrational frequencies of cage-shaped boric acid clusters including the onion-like structure have been calculated at the HF/6-31G and B3LYP/6-31G(d) levels of theory. A family of cage-shaped boric acid clusters becomes evident according to our calculations. Each member of the family is formed by strong O-(HO)-O-... hydrogen bonds. Higher cage-shaped boric acid clusters are more stable. The calculated stabilization energies for the cage-shaped boric acid clusters appear to steadily increase with the number of boric acid molecules (n) and are nearly linear in n. Similarities between ca.-e-shaped boric acid clusters and fullerenes are also discussed.

引用

页码：8562 / 8564

页数：3

共 15 条

[1] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[2] Ease of formation of nested fullerenes [J].

Dodziuk, H ;

Dolgonos, G ;

Lukin, O .

CHEMICAL PHYSICS LETTERS, 2000, 329 (5-6) :351-356

[3] ENERGETICS AND FULLERENE FRACTIONATION [J].

DUNLAP, BI .

PHYSICAL REVIEW B, 1993, 47 (07) :4018-4021

[4] Local-density-functional study of the fullerenes, graphene and graphite [J].

Dunlap, BI ;

Boettger, JC .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1996, 29 (21) :4907-4913

[5] LOCAL DENSITY FUNCTIONAL ELECTRONIC-STRUCTURES OF 3 STABLE ICOSAHEDRAL FULLERENES [J].

DUNLAP, BI ;

BRENNER, DW ;

MINTMIRE, JW ;

MOWREY, RC ;

WHITE, CT .

JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (22) :8737-8741

[6]

Frisch M. J., 2016, J AM CHEM SOC, DOI DOI 10.1021/JA205566W

[7] HELICAL MICROTUBULES OF GRAPHITIC CARBON [J].

IIJIMA, S .

NATURE, 1991, 354 (6348) :56-58

[8] Non-empirical molecular orbital calculations on the protonation of carbon monoxide [J].

Jansen, H. B. ;

Ros, P. .

CHEMICAL PHYSICS LETTERS, 1969, 3 (03) :140-143

[9] Molecular clusters of π-systems:: Theoretical studies of structures, spectra, and origin of interaction energies [J].

Kim, KS ;

Tarakeshwar, P ;

Lee, JY .

CHEMICAL REVIEWS, 2000, 100 (11) :4145-4185

[10] C-60 - BUCKMINSTERFULLERENE [J].

KROTO, HW ;

HEATH, JR ;

OBRIEN, SC ;

CURL, RF ;

SMALLEY, RE .

NATURE, 1985, 318 (6042) :162-163

← 1 2 →