First principles study of the structure, electronic state and stability of AlnAs+m cations

被引：1

作者：

Guo, L ^{[1
]}

Wu, HS ^{[1
]}

机构：

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

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2006年 / 760卷 / 1-3期

关键词：

AlnAsm++ cluster; density functional theory; stability;

D O I：

10.1016/j.theochem.2005.10.060

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：

Structural and electronic properties of semiconductor binary microclusters AlnAsm+ cations have been investigated using the B3LYP-DFT method in the ranges of n = 1, 2 and in = 1-7. Full structural optimization, adiabatic ionization potentials calculation and frequency analysis are performed with the basis of 6-311 + G(d). The charged-induced structural changes in these cations have been discussed. The strong As-As bond is also favored over Al-As bonds in the AlnAsm+ cations in comparison with corresponding neutral cluster. With As forming the base, adding Al atom(s) in different positions would find the stable structures of AlnAsm+ cations quickly and correctly. AlAs2+, AlAs4+, and AlAs6+ are predicted to be species with high stabilities and possible to be produced experimentally. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：167 / 173

页数：7

共 20 条

[1] III-V SEMICONDUCTOR MICROCLUSTERS - STRUCTURES, STABILITY, AND MELTING
ANDREONI, W
[J]. PHYSICAL REVIEW B, 1992, 45 (08): : 4203 - 4207
[2] Ab initio and B3LYP-DFT calculations of GaP- and GaP2-:: the electron affinities and vibrational frequencies of GaP and GaP2
Archibong, EF
St-Amant, A
[J]. CHEMICAL PHYSICS LETTERS, 2000, 316 (1-2) : 151 - 159
[3] An ab initio and density functional study of Al3As, Al3As-, AlAs3, and AlAs3-
Archibong, EF
St-Amant, A
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (32) : 7390 - 7398
[4] Electronic states of Al3P2, Al2P3, and their ions
Balasubramanian, K
Feng, PY
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (50) : 11295 - 11303
[5] DENSITY-FUNCTIONAL STUDY OF PHOSPHORUS AND ARSENIC CLUSTERS USING LOCAL AND NONLOCAL ENERGY FUNCTIONALS
BALLONE, P
JONES, RO
[J]. JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (07) : 4941 - 4946
[6] Density functional calculations of small anionic clusters of group III nitrides
Costales, A
Pandey, R
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (01) : 191 - 197
[7] Theoretical study of structural and vibrational properties of (AlP)n, (AlAs)n, (GaP)n, (GaAs)n, (InP)n, and (InAs)n, clusters with n=1, 2, 3
Costales, A
Kandalam, AK
Franco, R
Pandey, R
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2002, 106 (08) : 1940 - 1944
[8] Electronic states of Al3As2, Al3As2-, Al3As2+, Al2As3, Al2As3-, and Al2As3+
Feng, PY
Dai, DG
Balasubramanian, K
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (02) : 422 - 432
[9] Frisch M.J., 1998, GAUSSIAN98 REVISION
[10] Anion photoelectron spectroscopy of aluminum phosphide clusters
Gómez, H
Taylor, TR
Neumark, DM
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (28) : 6886 - 6893

← 1 2 →