Geometric and energetic aspects of aluminum nitride cages

被引：162

作者：

Wu, HS ^{[1
]}

Zhang, FQ

Xu, XH

Zhang, CJ

Jiao, HJ

机构：

[1] Shanxi Normal Univ, Dept Chem, Linfen 041004, Peoples R China

[2] Univ Rostock, Inst Organ Katalyseforsch IfOK, D-18055 Rostock, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2003年 / 107卷 / 01期

关键词：

D O I：

10.1021/jp027300i

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：

The structure and energy of aluminum nitride cages (AlN)(n) (n = 2-41) have been investigated theoretically. The most stable cages have been constructed on the basis of a simple design principle, and the predicated stability has been validated at the B3LYP/LANL2DZp//HF/LANL2DZ level of theory. Among these, the T-h symmetrical (AlN)(12) cluster has been computed to be the most stable cage on the basis of the calculated disproportionation energy and binding energy per AlN unit.

引用

页码：204 / 209

页数：6

共 52 条

[1] The structure of AlnNn (n=2-4) clusters:: a DFT study [J].

BelBruno, JJ .

CHEMICAL PHYSICS LETTERS, 1999, 313 (5-6) :795-804

[2] Reactive unbalanced magnetron sputtering of AlN thin films [J].

Buc, D ;

Hotovy, I ;

Hascik, S ;

Cerven, I .

VACUUM, 1998, 50 (1-2) :121-123

[3]

CERARI M, 1987, CHEM INORGANIC HOMO, P167

[4] A density functional study of small (AlN)x clusters:: structures, energies, and frequencies [J].

Chang, C ;

Patzer, ABC ;

Sedlmayr, E ;

Steinke, T ;

Sülzle, D .

CHEMICAL PHYSICS, 2001, 271 (03) :283-292

[5] TOF study of pulsed-laser ablation of aluminum nitride for thin film growth [J].

Chu, C ;

Ong, PP ;

Chen, HF ;

Teo, HH .

APPLIED SURFACE SCIENCE, 1999, 137 (1-4) :91-97

[6] PREPARATION AND PROPERTIES OF ALUMINUM NITRIDE FILMS [J].

CHU, TL ;

KELM, RW .

JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 1975, 122 (07) :995-1000

[7] First principles study of polyatomic clusters of AlN, GaN, and InN.: 2.: Chemical bonding [J].

Costales, A ;

Kandalam, AK ;

Pendás, AM ;

Blanco, MA ;

Recio, JM ;

Pandey, R .

JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (18) :4368-4374

[8] Chemical bonding in group III nitrides [J].

Costales, A ;

Blanco, MA ;

Pendás, AM ;

Kandalam, AK ;

Pandey, R .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2002, 124 (15) :4116-4123

[9]

Coxeter H. S. M., 1961, INTRO GEOMETRY

[10] ALUMINUM-NITROGEN MULTIPLE BONDS IN SMALL ALNH MOLECULES - STRUCTURES AND VIBRATIONAL FREQUENCIES OF ALNH2, ALNH3, AND ALNH4 [J].

DAVY, RD ;

JAFFREY, KL .

JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (36) :8930-8936

← 1 2 3 4 5 6 →