A DFT study on graphene-based surface-enhanced Raman spectroscopy of Benzenedithiol adsorbed on gold/graphene

被引：13

作者：

You, Ting-Ting ^{[1
]}

Yang, Nan ^{[1
]}

Shu, Ying-Qi ^{[1
]}

Yin, Peng-Gang ^{[1
]}

机构：

[1] Beihang Univ, Sch Chem, Minist Educ, Key Lab Bioinspired Smart Interfacial Sci & Techn, Beijing 100191, Peoples R China

来源：

JOURNAL OF RAMAN SPECTROSCOPY | 2019年 / 50卷 / 10期

基金：

中国国家自然科学基金;

关键词：

1,4-Benzenedithiol; DFT; gold; graphene; SERS; CHEMICAL ENHANCEMENT; SCATTERING; SERS; SILVER; MOLECULES; JUNCTION; SPECTRA; APPROXIMATION; NANOPARTICLES; PLATFORM;

D O I：

10.1002/jrs.5673

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

In this study, a detailed analysis on the surface-enhanced Raman scattering of 1,4-Benzenedithiol adsorbed on gold/graphene cluster is presented by density functional theory calculations. Results indicate that changing graphene type including perfect graphene, monovacancy graphene, B/N-doped grapheme, and graphene oxide enables modulation of interaction between molecule, gold, and graphene cluster. Calculated Raman spectra of surface complexes are discussed considering chemical enhancement for graphene-based surface-enhanced Raman scattering study, which shows dependence on graphene types, which is related to several influence factors from electronic structure to excitation properties.

引用

页码：1510 / 1518

页数：9

共 46 条

[1] Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory [J].

Bauernschmitt, R ;

Ahlrichs, R .

CHEMICAL PHYSICS LETTERS, 1996, 256 (4-5) :454-464

[2] Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold [J].

Casida, ME ;

Jamorski, C ;

Casida, KC ;

Salahub, DR .

JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (11) :4439-4449

[3] Surface-enhanced Raman scattering of small molecules from silver-coated silicon nanopores [J].

Chan, S ;

Kwon, S ;

Koo, TW ;

Lee, LP ;

Berlin, AA .

ADVANCED MATERIALS, 2003, 15 (19) :1595-+

[4] Graphene oxide and shape-controlled silver nanoparticle hybrids for ultrasensitive single-particle surface-enhanced Raman scattering (SERS) sensing [J].

Fan, Wei ;

Lee, Yih Hong ;

Pedireddy, Srikanth ;

Zhang, Qi ;

Liu, Tianxi ;

Ling, Xing Yi .

NANOSCALE, 2014, 6 (09) :4843-4851

[5] RAMAN-SPECTRA OF PYRIDINE ADSORBED AT A SILVER ELECTRODE [J].

FLEISCHMANN, M ;

HENDRA, PJ ;

MCQUILLAN, AJ .

CHEMICAL PHYSICS LETTERS, 1974, 26 (02) :163-166

[6]

Frisch M. J., 2010, GAUSSIAN 09 REVISION

[7] Atomic Hole Doping of Graphene [J].

Gierz, Isabella ;

Riedl, Christian ;

Starke, Ulrich ;

Ast, Christian R. ;

Kern, Klaus .

NANO LETTERS, 2008, 8 (12) :4603-4607

[8] UV/Ozone-Oxidized Large-Scale Graphene Platform with Large Chemical Enhancement in Surface-Enhanced Raman Scattering [J].

Huh, Sung ;

Park, Jaesung ;

Kim, Young Soo ;

Kim, Kwang S. ;

Hong, Byung Hee ;

Nam, Jwa-Min .

ACS NANO, 2011, 5 (12) :9799-9806

[9] Interface-Engineered Charge-Transport Properties in Benzenedithiol Molecular Electronic Junctions via Chemically p-Doped Graphene Electrodes [J].

Jang, Yeonsik ;

Kwon, Sung-Joo ;

Shin, Jaeho ;

Jeong, Hyunhak ;

Hwang, Wang-Taek ;

Kim, Junwoo ;

Koo, Jeongmin ;

Ko, Taeg Yeoung ;

Ryu, Sunmin ;

Wang, Gunuk ;

Lee, Tae-Woo ;

Lee, Takhee .

ACS APPLIED MATERIALS & INTERFACES, 2017, 9 (48) :42043-42049

[10] Size-dependence of the enhanced Raman scattering of pyridine adsorbed on Agn (n=2-8, 20) clusters [J].

Jensen, Lasse ;

Zhao, Lin Lin ;

Schatz, George C. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (12) :4756-4764

← 1 2 3 4 5 →