Adsorption change of cyclohexyl acetylene on gold nanoparticle surfaces

Yun Hee Jang; Sungu Hwang; Jung Jin Oh; Sang Woo Joo

doi:10.1016/j.vibspec.2009.04.008

Adsorption change of cyclohexyl acetylene on gold nanoparticle surfaces

Yun Hee Jang
, Sungu Hwang
, Jung Jin Oh
, Sang Woo Joo

Department of Energy and Science and Engineering

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

The conformational changes of cyclohexyl acetylene (CHAL) on gold nanoparticle surfaces were investigated by means of concentration- and temperature-dependent surface-enhanced Raman scattering (SERS). Depending on concentrations and temperatures, the spectral changes of the acetylene ν(C≡C) stretching vibration on gold nanoparticles appeared to be more conspicuous than those of cyclohexyl ring modes. The density functional theory (DFT) calculation was performed at the level of B3LYP/6-31G++(d,p) to compare the energetic stability and vibrational frequencies of the various conformers of cyclohexanethiol (CHT) and CHAL. The DFT calculations were also carried out at the level of B3LYP/LACVP** on the CHAL molecule adsorbed on Au clusters at several sites to explain the spectral changes of the acetylene ν(C≡C) stretching vibration.

Original language	English
Pages (from-to)	193-198
Number of pages	6
Journal	Vibrational Spectroscopy
Volume	51
Issue number	2
DOIs	https://doi.org/10.1016/j.vibspec.2009.04.008
State	Published - 10 Nov 2009

Bibliographical note

Funding Information:
This work was supported by the STAR Program from KICOS, the PIMS Program from GIST, and the KISTI supercomputing center.

Keywords

Conformational change
Cyclohexyl acetylene
DFT calculations
Gold nanoparticles
SERS

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10.1016/j.vibspec.2009.04.008

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title = "Adsorption change of cyclohexyl acetylene on gold nanoparticle surfaces",

abstract = "The conformational changes of cyclohexyl acetylene (CHAL) on gold nanoparticle surfaces were investigated by means of concentration- and temperature-dependent surface-enhanced Raman scattering (SERS). Depending on concentrations and temperatures, the spectral changes of the acetylene ν(C≡C) stretching vibration on gold nanoparticles appeared to be more conspicuous than those of cyclohexyl ring modes. The density functional theory (DFT) calculation was performed at the level of B3LYP/6-31G++(d,p) to compare the energetic stability and vibrational frequencies of the various conformers of cyclohexanethiol (CHT) and CHAL. The DFT calculations were also carried out at the level of B3LYP/LACVP** on the CHAL molecule adsorbed on Au clusters at several sites to explain the spectral changes of the acetylene ν(C≡C) stretching vibration.",

keywords = "Conformational change, Cyclohexyl acetylene, DFT calculations, Gold nanoparticles, SERS",

author = "Jang, \{Yun Hee\} and Sungu Hwang and Oh, \{Jung Jin\} and Joo, \{Sang Woo\}",

note = "Funding Information: This work was supported by the STAR Program from KICOS, the PIMS Program from GIST, and the KISTI supercomputing center. ",

year = "2009",

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doi = "10.1016/j.vibspec.2009.04.008",

language = "English",

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journal = "Vibrational Spectroscopy",

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T1 - Adsorption change of cyclohexyl acetylene on gold nanoparticle surfaces

AU - Jang, Yun Hee

AU - Hwang, Sungu

AU - Oh, Jung Jin

AU - Joo, Sang Woo

N1 - Funding Information: This work was supported by the STAR Program from KICOS, the PIMS Program from GIST, and the KISTI supercomputing center.

PY - 2009/11/10

Y1 - 2009/11/10

N2 - The conformational changes of cyclohexyl acetylene (CHAL) on gold nanoparticle surfaces were investigated by means of concentration- and temperature-dependent surface-enhanced Raman scattering (SERS). Depending on concentrations and temperatures, the spectral changes of the acetylene ν(C≡C) stretching vibration on gold nanoparticles appeared to be more conspicuous than those of cyclohexyl ring modes. The density functional theory (DFT) calculation was performed at the level of B3LYP/6-31G++(d,p) to compare the energetic stability and vibrational frequencies of the various conformers of cyclohexanethiol (CHT) and CHAL. The DFT calculations were also carried out at the level of B3LYP/LACVP** on the CHAL molecule adsorbed on Au clusters at several sites to explain the spectral changes of the acetylene ν(C≡C) stretching vibration.

AB - The conformational changes of cyclohexyl acetylene (CHAL) on gold nanoparticle surfaces were investigated by means of concentration- and temperature-dependent surface-enhanced Raman scattering (SERS). Depending on concentrations and temperatures, the spectral changes of the acetylene ν(C≡C) stretching vibration on gold nanoparticles appeared to be more conspicuous than those of cyclohexyl ring modes. The density functional theory (DFT) calculation was performed at the level of B3LYP/6-31G++(d,p) to compare the energetic stability and vibrational frequencies of the various conformers of cyclohexanethiol (CHT) and CHAL. The DFT calculations were also carried out at the level of B3LYP/LACVP** on the CHAL molecule adsorbed on Au clusters at several sites to explain the spectral changes of the acetylene ν(C≡C) stretching vibration.

KW - Conformational change

KW - Cyclohexyl acetylene

KW - DFT calculations

KW - Gold nanoparticles

KW - SERS

UR - https://www.scopus.com/pages/publications/70350572354

U2 - 10.1016/j.vibspec.2009.04.008

DO - 10.1016/j.vibspec.2009.04.008

M3 - Article

AN - SCOPUS:70350572354

SN - 0924-2031

VL - 51

SP - 193

EP - 198

JO - Vibrational Spectroscopy

JF - Vibrational Spectroscopy

IS - 2

ER -

Adsorption change of cyclohexyl acetylene on gold nanoparticle surfaces

Abstract

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Keywords

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