FeO4:: A unique example of a closed-shell cluster mimicking a superhalogen

被引：57

作者：

Gutsev, GL ^{[1
]}

Khanna, SN ^{[1
]}

Rao, BK ^{[1
]}

Jena, P ^{[1
]}

机构：

[1] Virginia Commonwealth Univ, Dept Phys, Richmond, VA 23284 USA

来源：

PHYSICAL REVIEW A | 1999年 / 59卷 / 05期

关键词：

D O I：

10.1103/PhysRevA.59.3681

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

First-principles calculations based on the generalized gradient corrected density-functional theory reveal that iron tetraoxide (FeO4), in spite of its closed-shell structure, has an electron affinity that is larger than that of any known halogen atom. This novel property is shown to be a manifestation of the special bonding characteristics of d-electron systems and can play an important role in chemical and biological processes. [S1050-2947(99)01505-X].

引用

页码：3681 / 3684

页数：4

共 20 条

[1] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR
BECKE, AD
[J]. PHYSICAL REVIEW A, 1988, 38 (06): : 3098 - 3100
[2] Reactions of laser-ablated iron atoms with oxygen molecules in condensing argon. Infrared spectra and density functional calculations of iron oxide product molecules
Chertihin, GV
Saffel, W
Yustein, JT
Andrews, L
Neurock, M
Ricca, A
Bauschlicher, CW
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (13) : 5261 - 5273
[3] Discrete variational method for the energy-band problem with general crystal potentials
Ellis, D. E.
Painter, G. S.
[J]. PHYSICAL REVIEW B-SOLID STATE, 1970, 2 (08): : 2887 - 2898
[4] Frisch M.J., 1995, GAUSSIAN 94 REVISION
[5] A DENSITY-FUNCTIONAL INVESTIGATION ON THE STRUCTURE AND STABILITY OF THE SIFN AND SIFN- SERIES, N = 1-5
GUTSEV, GL
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (05) : 3906 - 3912
[6] THE THEORETICAL INVESTIGATION OF THE ELECTRON-AFFINITY OF CHEMICAL-COMPOUNDS
GUTSEV, GL
BOLDYREV, AI
[J]. ADVANCES IN CHEMICAL PHYSICS, 1985, 61 : 169 - 221
[7] Adiabatic electron affinities of small superhalogens: LiF2, LiCl2, NaF2, and NaCl2
Gutsev, GL
Bartlett, RJ
Boldyrev, AI
Simons, J
[J]. JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (10) : 3867 - 3875
[8] Structure and stability of BF3*F and AlF3*F superhalogens
Gutsev, GL
Jena, P
Bartlett, RJ
[J]. CHEMICAL PHYSICS LETTERS, 1998, 292 (03) : 289 - 294
[9] SCF DVM-X-ALPHA WITH BASIS SET OF NUMERICAL HARTREE-FOCK FUNCTIONS AND ITS APPLICATIONS TO MOF6, WF6, AND UF6
GUTSEV, GL
LEVIN, AA
[J]. CHEMICAL PHYSICS, 1980, 51 (03) : 459 - 471
[10] THE RELATIONSHIP BETWEEN THE ELECTRONIC-STRUCTURES OF THE 3D AND 4D METAL TETRAOXIANIONS AND THE ELECTRON-AFFINITIES OF THE CORRESPONDING NEUTRALS
GUTSEV, GL
BOLDYREV, AI
[J]. CHEMICAL PHYSICS LETTERS, 1984, 108 (03) : 255 - 258

← 1 2 →