Bowls, balls and sheets of boric acid clusters: The role of pentagon and hexagon motifs

被引：17

作者：

Elango, M

Parthasarathi, R

Subramanian, V ^{[1
]}

Sathyamurthy, N

机构：

[1] Indian Inst Technol, Dept Chem, Kanpur 208016, Uttar Pradesh, India

[2] Cent Leather Res Inst, Chem Lab, Madras 600020, Tamil Nadu, India

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2005年 / 109卷 / 38期

关键词：

D O I：

10.1021/jp053382+

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：

Ab initio calculations suggest the possibility of forming boric acid clusters in the laboratory. The most stable form of the boric acid dimer contains two hydrogen bonds, similar to the carboxylic acid dimers. Though the trimer and the tetramer form extensions of this geometry, the pentamer prefers a bowl shape. Any addition of boric acid molecules to this geometry leads to bowl-shaped structures with the 15-mer forming a (3/4)-buckyball and the 20-mer a full-fledged buckyball. The hexamer, on the other hand, prefers to stay planar as a hexagon-centered rosette. Any further extension of this geometry leads to planar structures as long as a pentagon is not included.

引用

收藏

页码：8587 / 8593

页数：7

相关论文

共 23 条

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

KROTO, HW ;

HEATH, JR ;

OBRIEN, SC ;

CURL, RF ;

SMALLEY, RE .

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

[12] Boric acid nanotubes, nanotips, nanorods, microtubes, and microtips [J].

Li, Y ;

Ruoff, RS ;

Chang, RPH .

CHEMISTRY OF MATERIALS, 2003, 15 (17) :3276-3285

[13] Calculation of clathrate-like water clusters including H2O-buckminsterfullerene [J].

Ludwig, R ;

Appelhagen, A .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2005, 44 (05) :811-815

[14] Structure and stability of water clusters (H2O)n, n=8-20:: An ab initio investigation [J].

Maheshwary, S ;

Patel, N ;

Sathyamurthy, N ;

Kulkarni, AD ;

Gadre, SR .

JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (46) :10525-10537

[15] Infrared spectroscopic evidence for protonated water clusters forming nanoscale cages [J].

Miyazaki, M ;

Fujii, A ;

Ebata, T ;

Mikami, N .

SCIENCE, 2004, 304 (5674) :1134-1137

[16]

PAULING L, 1960, NATURE CHEM BOND, P469

[17] Structure/energy correlation of bowl depth and inversion barrier in corannulene derivatives: Combined experimental and quantum mechanical analysis [J].

Seiders, TJ ;

Baldridge, KK ;

Grube, GH ;

Siegel, JS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2001, 123 (04) :517-525

[18] Infrared signature of structures associated with the H+(H2O)n (n=6 to 27) clusters [J].

Shin, JW ;

Hammer, NI ;

Diken, EG ;

Johnson, MA ;

Walters, RS ;

Jaeger, TD ;

Duncan, MA ;

Christie, RA ;

Jordan, KD .

SCIENCE, 2004, 304 (5674) :1137-1140

[19] Prediction of a family of cage-shaped boric acid clusters [J].

Wang, WZ ;

Zhang, Y ;

Huang, KX .

JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (18) :8562-8564

[20] Self-curl and self-assembly of boric acid clusters [J].

Wang, WZ ;

Zhang, Y ;

Huang, KX .

CHEMICAL PHYSICS LETTERS, 2005, 405 (4-6) :425-428