Chemisorption of uracil on gold surfaces via density functional theory

被引：13
作者：
Irrera, Simona [1 ,2 ]
Portalone, Gustavo [2 ]
De Leeuw, Nora H. [1 ]
机构：
[1] UCL, Dept Chem, London WC1H 0AJ, England
[2] Sapienza Univ Roma, Dipartimento Chim, I-00185 Rome, Italy
来源：
SURFACE SCIENCE | 2013年 / 614卷
基金：
英国工程与自然科学研究理事会;
关键词：
Adsorption; DFT; Gold; Uracil; XPS; Chemisorption; SCANNING-TUNNELING-MICROSCOPY; ASSEMBLED MONOLAYERS; D-ALANINOL; ADSORPTION; MOLECULES; AU(111); CU(110); THYMINE; ACID; STM;
D O I：
10.1016/j.susc.2013.03.006
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 have performed a periodic density functional theory study, including a correction for the dispersive forces (DFT-D), of the adsorption of the pyrimidine nucleobase uracil on the Au(100) and Au(111) surfaces. We illustrate the influence of the inclusion of dispersive interactions in the calculation on the geometries and energetics of adsorption. A systematic analysis has been undertaken on both surfaces, where we have explored two possible deprotonation of the two nitrogen positions of the uracil and compared the core-level binding energies of the chemisorbed phase with previous experimental findings and calculations. (C) 2013 Elsevier B.V. All rights reserved.
引用
收藏
页码：20 / 23
页数：4
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