A comparative DFT study of interactions of Au and small gold clusters Aun (n=2-4) with CH3S and CH2 radicals

被引：11

作者：

Blasko, Martin ^{[1
]}

Rajsky, Tomas ^{[1
]}

Urban, Miroslav ^{[1
,2
]}

机构：

[1] Comenius Univ, Fac Nat Sci, Dept Phys & Theoret Chem, Ilkovicova 6, Bratislava 84215, Slovakia

[2] Slovak Univ Technol Bratislava, Fac Mat Sci & Technol Trnava, Adv Technol Res Inst, Bottova 25, Trnava 91724, Slovakia

来源：

CHEMICAL PHYSICS LETTERS | 2017年 / 671卷

关键词：

Gold clusters; Methylene; Methylthiolate; Binding energy; Open shell complexes; Thermochemistry; DFT; CCSD(T); DENSITY-FUNCTIONAL METHODS; PHOTOELECTRON-SPECTROSCOPY; AB-INITIO; AG; ADSORPTION; MONOLAYERS; COMPLEXES; CHEMISTRY; METALS; CU;

D O I：

10.1016/j.cplett.2017.01.019

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：

We compare DFT binding energies (BEs) of Au and small gold clusters interacting with CH3S and CH2 ligands (Au-n-L complexes, n = 1-4). The spin state and the binding mechanism in Au-n-L varies with the participation of singly occupied non-bonding orbitals or doubly occupied lone-pair orbitals of a ligand and on the number of atoms (even or odd) of Au-n. The highest BE, 354 kJ/mol, exhibits the Au-3-CH2 complex with the covalent bond in which participate two singly occupied orbitals of the triplet state of CH2. With CH3S the highest BE (277 klimol) is calculated for Au-3-SCH3 with the single Au-S bond. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：84 / 91

页数：8

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