Structure and stability of (BN)n clusters

被引：0

作者：

Jia, JF ^{[1
]}

Wu, HS ^{[1
]}

Jiao, HJ ^{[1
]}

机构：

[1] Shanxi Normal Univ, Sch Chem & Mat Sci, Linfen 041004, Peoples R China

来源：

ACTA CHIMICA SINICA | 2003年 / 61卷 / 05期

关键词：

(BN)(n); clusters; structure and stability; NBO; NICS; binding energy;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structures of (BN)(n) (n = 1 similar to 16) clusters were studied by using Hartree-Fock (HF), B3LYP of density functional theory (DFT) and second order perturbation theory MP2 method with basis set of 6-31G(d). The geometries, natural bond orbital (NBO electron structures, vibrational spectra, binding energies, nucleus independent chemical,shifts (NICS) and energy secondary differences of ring and cage structures were discussed at the same level. The relationship between structure and stability was obtained. The results obtained from these. three theoretical methods were also compared.

引用

页码：653 / 659

页数：7

共 21 条

[11] Masaki K., 2001, DIAM RELAT MATER, V10, P1231
[12] Synthesis, atomic structures and properties of carbon and boron nitride fullerene materials
Oku, T
Hirano, T
Kuno, M
Kusunose, T
Niihara, K
Suganuma, K
[J]. MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY, 2000, 74 (1-3): : 206 - 217
[13] Chemical versus steric frustration in boron nitride heterofullerene polyhedra
Rogers, KM
Fowler, PW
Seifert, G
[J]. CHEMICAL PHYSICS LETTERS, 2000, 332 (1-2) : 43 - 50
[14] THEORY OF GRAPHITIC BORON-NITRIDE NANOTUBES
RUBIO, A
CORKILL, JL
COHEN, ML
[J]. PHYSICAL REVIEW B, 1994, 49 (07): : 5081 - 5084
[15] Boron-nitrogen analogues of the fullerenes: Electronic and structural properties
Seifert, G
Fowler, PW
Mitchell, D
Porezag, D
Frauenheim, T
[J]. CHEMICAL PHYSICS LETTERS, 1997, 268 (5-6) : 352 - 358
[16] MULTIMOLECULAR CLUSTERS AND THEIR ISOMERISM .54. AN ESTIMATION OF THE ENERGY DIFFERENCE BETWEEN THE LINEAR AND RHOMBIC STRUCTURES OF C-4(G)
SLANINA, Z
[J]. CHEMICAL PHYSICS LETTERS, 1990, 173 (2-3) : 164 - 168
[17] Formation of small single-layer and nested BN cages under electron irradiation of nanotubes and bulk material
Stephan, O
Bando, Y
Loiseau, A
Willaime, F
Shramchenko, N
Tamiya, T
Sato, T
[J]. APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 1998, 67 (01): : 107 - 111
[18] Structure and stability of boron nitrides:: Isomers of B12N12
Strout, DL
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (15): : 3364 - 3366
[19] Structure and stability of boron nitrides: The crossover between rings and cages
Strout, DL
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (01): : 261 - 263
[20] SQUARE HEXAGON ROUTE TOWARDS THE BORON-NITROGEN CLUSTERS
SUN, ML
SLANINA, Z
LEE, SL
[J]. CHEMICAL PHYSICS LETTERS, 1995, 233 (03) : 279 - 283

← 1 2 3 →