Investigation of ScmOn- (m=2-5, n=2-3) clusters using photoelectron spectroscopy and density functional calculations

被引：3

作者：

Yuan, Jinyun ^{[1
,2
]}

Xu, Hong-Guang ^{[1
]}

Kong, Xiangyu ^{[1
]}

Zheng, Weijun ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China

[2] Huanghe Sci & Technol Coll, Inst Nanostruct Funct Mat, Zhengzhou 450006, Henan, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2013年 / 564卷

关键词：

SCANDIUM OXIDE CLUSTERS; ELECTRONIC-STRUCTURE; METHANE; SCON; THERMOCHEMISTRY; ACTIVATION; DIOXIDES; SPECTRA; VO+;

D O I：

10.1016/j.cplett.2013.01.068

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 ScmOn- (m = 2-5, n = 2-3) cluster anions were investigated using photoelectron spectroscopy and density functional theory (DFT) calculations. The adiabatic detachment energies (ADEs) and vertical detachment energies (VDEs) of these cluster anions were estimated from their photoelectron spectra. The most probable structures of ScmOn (m = 2-5, n = 2-3) cluster anions and neutrals were determined by combining DFT calculations with the photoelectron spectroscopy experiments. The structures of ScmOn- (m = 2-5, n = 2-3) can be characterized as attaching oxygen atoms to the top sites, bridge sites, or hollow sites of Scm clusters. There is no direct interaction between the oxygen atoms. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：6 / 10

页数：5

共 40 条

[1] [Anonymous], 1973, Crystal Structures
[2] BAUSCHLICHER CW, 1995, THEOR CHIM ACTA, V90, P189, DOI 10.1007/BF01113847
[3] A further study of the products of scandium and dioxygen reactions
Bauschlicher, CW
Zhou, MF
Andrews, L
Johnson, JRT
Panas, I
Snis, A
Roos, BO
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (28) : 5463 - 5467
[4] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) : 5648 - 5652
[5] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR
BECKE, AD
[J]. PHYSICAL REVIEW A, 1988, 38 (06): : 3098 - 3100
[6] Reactions of laser-ablated scandium atoms with dioxygen. Infrared spectra of ScO, OScO, (O-2)ScO, (ScO)(2), and Sc(O-2)(2) in solid argon
Chertihin, GV
Andrews, L
Rosi, M
Bauschlicher, CW
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (48) : 9085 - 9091
[7] GAS-PHASE THERMOCHEMISTRY OF THE GROUP-3 DIOXIDES - SCO2, YO2 AND LAO2
CLEMMER, DE
DALLESKA, NF
ARMENTROUT, PB
[J]. CHEMICAL PHYSICS LETTERS, 1992, 190 (3-4) : 259 - 265
[8] REACTIONS OF SCO+, TIO+, AND VO+ WITH D2 - M+-OH BOND-ENERGIES AND EFFECTS OF SPIN CONSERVATION
CLEMMER, DE
ARISTOV, N
ARMENTROUT, PB
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (03) : 544 - 552
[9] Sc(OTf)3-Catalyzed Direct Alkylation of Quinolines and Pyridines with Alkanes
Deng, Guojun
Li, Chao-Jun
[J]. ORGANIC LETTERS, 2009, 11 (05) : 1171 - 1174
[10] Ellie L.U., 2008, J CHEM PHYS, V128

← 1 2 3 4 →