• Bulletin of the Korean Chemical Society
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• v.34 no.4
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• pp.1055-1060
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• 2013

The adsorption structures of threonine on the Ge(100) surface were investigated using core-level photoemission spectroscopy (CLPES) in conjunction with density functional theory (DFT) calculations. CLPES measurements were performed to identify the experimentally preferred adsorption structure. The preferred structure indicated the relative reactivities of the carboxyl and hydroxymethyl groups as electron donors to the Ge(100) surface during adsorption. The core-level C 1s, N 1s, and O 1s CLPES spectra indicated that the carboxyl oxygen competed more strongly with the hydroxymethyl oxygen during the adsorption reaction. Three among six possible adsorption structures were identified as energetically favorable using DFT calculation methods that considered the inter- and intra-bonding configurations upon adsorption onto the Ge(100) surface. These structures were O-H dissociated N dative inter bonding, O-H dissociated N dative intra bonding, O-H dissociation bonding. One of the adsorption structures: O-H dissociated N dative inter bonding was predicted to be stable in light of the transition state energies. We thus confirmed that the most favorable adsorption structure is the O-H dissociated N dative-inter bonding structure using CLPES and DFT calculation.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.08a
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• pp.216-216
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• 2011

We will investigate the bonding configurations of phenylalanine and tyrosine adsorbed on the Ge(100) surface using CLPES and DFT calculations. First, the C 1s, N 1s, and O 1s spectra obtained at 300 K revealed that both the amine and carboxyl groups of phenylalanine and tyrosine concurrently participated in adsorption on the Ge(100) surface without bond breaking using CLPES, depending on the extent of coverage. In the second place, we confirmed that the "O-H dissociated-N dative bonded structure" is the most stable structure implying kinetically favorable structure, and the "O-H dissociation bonded structure" is another stable structure manifesting thermodynamically advantageous structure using DFT calculations. This tendency turns up both phenylalanine and tyrosine, similarly. Furthermore, through the CLPES data and DFT calculation data, we discovered that the "O-H dissociated-N dative bonded structure" and the "O-H dissociation bonded structure" are preferred at 0.30 ML and 0.60 ML, respectively. Moreover, we found that the phenyl ring of phenylalanine is located in axial position to Ge(100) surface, but the phenyl ring of tyrosine is located in parallel to Ge(100) surface using DFT calculations.

• Proceedings of the Korean Vacuum Society Conference
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• 2012.08a
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• pp.213-213
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• 2012

We first confirm the tautomerization of 2-thiazoline-2-thiol on Ge (100) surface using CLPES and DFT calculation. We clearly confirmed that there exist two different molecular structures (we well show in our poster) in C 1s, N 1s, and S 2p CLPES spectra. Moreover, we obtained two plausible adsorption structures using DFT calculation which are that one is s-dative bonded structure and the other is SH dissociated-N-dative bonded structure although their stabilities are different on Ge (100) surface. We will investigate this interesting result for the confirmation of tautomerization of 2-thiazoline-2-thiol molecule adsorbed on Ge (100) surface.

• Bulletin of the Korean Chemical Society
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• v.32 no.7
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• pp.2199-2202
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• 2011

The electronic properties of altretamine(2,4,6-tris [dimethylamino]-1,3,5-triazine) adsorbed on epitaxial graphene (EG) were investigated by core-level photoemission spectroscopy (CLPES) in conjunction with low energy electron diffraction (LEED). We found that altretamine molecule adsorbed onto interface layer (S1) of graphene as we confirm decrement of S1 peak using CLPES and haziness of LEED pattern. Moreover, the measured work function changes verified that increased adsorption of the altretamine on graphene layer showed n-type doping characteristics due to charge transfer from altretamine to graphene through the nitrogens. Two distinct nitrogen bonding feature associated with the N 1s peak was clearly observed in the core-level spectra indicating two different chemical environments.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.08a
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• pp.182-182
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• 2011

We investigated the adsorption structures of serine on a Ge(100) surface by core-level photoemission spectroscopy (CLPES) in conjunction with density functional theory (DFT) calculations. The adsorption energies calculated using DFT methods suggested that four of six adsorption structures were plausible. These structures were the "O-H dissociated-N dative bonded structure", the "O-H dissociation bonded structure", the "Om-H dissociated-N dative bonded structure", and the "Om-H dissociation bonded structure" (where Om indicates the hydroxymethyl oxygen). These structures are equally likely, according to the adsorption energies alone. The core-level C 1s, N 1s, and O 1s CLPES spectra confirmed that the carboxyl oxygen competed more strongly with the hydroxymethyl oxygen during the adsorption reaction, thereby favoring formation of the "O-H dissociated-N dative bonded" and "O-H dissociation bonded" structures at 0.30 ML and 0.60 ML, respectively. The experimental results were corroborated theoretically by calculating the reaction pathways leading to the two adsorption geometries. The reaction pathways indicated that the "O-H dissociated-N dative bonded structure" is the major product of serine adsorption on Ge(100) due to comparably stable adsorption energy.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.08a
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• pp.215-215
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• 2011

The bonding configuration and adsorption stability of alanine and leucine adsorbed on Ge(100)-2${\times}$1 surface were investigated and compared using core-level photoemission spectroscopy (CLPES) and density functional theory (DFT) calculations. The bonding configuration, stability, and adsorption energies were evaluated for two different coverage levels. In both cases, the C 1s, N 1s, and O 1s core-level spectra at a low coverage (0.30 ML) indicated that the carboxyl and amine groups participated in bonding with the Ge(100) surface in an "O-H dissociated-N dative bonded structure". At high coverage levels (0.60 ML), both this structure and an "O-H dissociation bonded structure" were present. As a result, we found that alanine adsorbs more easily (lower adsorption energy) than leucine on Ge(100) surfaces due to less steric hindrance of side chain.

• Bulletin of the Korean Chemical Society
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• v.31 no.11
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• pp.3217-3220
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• 2010

The electronic structures and bonding configuration of histidine on Ge(100) have been investigated with various sample treatments using core-level photoemission spectroscopy (CLPES). Interpretation of the Ge 3d, C 1s, N 1s, and O 1s core level spectra being included in these systems revealed that both the imino nitrogen in the imidazole ring and the carboxyl group in the glycine moiety concurrently participate in the adsorption of histidine on a Ge(100) surface at 380 K. Moreover, we could clearly confirm that the imino nitrogen with a free lone pair in the imidazole group adsorbs on Ge(100) more strongly than the carboxyl group in the glycine moiety by examining systems annealed at various temperatures.

• Journal of the Korean Vacuum Society
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• v.20 no.4
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• pp.252-257
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• 2011

The ring formation and electronic properties of furan adsorbed on graphene layers grown on 6H-SiC (0001) has been investigated using atomic force microscopy (AFM), near edge X-ray absorption fine structure (NEXAFS) spectra for the C K-edge, and core level photoemission spectroscopy (CLPES). Moreover, we observed that furan molecules adsorbed on graphene could be used for chemical functionalization via the lone pair electrons of the oxygen group, allowing chemical doping. We also found that furan spontaneously form rings with one of three different bonding configurations and the electronic properties of the ring formed by furan on graphene can be described using by AFM, NEXAFS and CLPES, respectively.

• Proceedings of the Korean Vacuum Society Conference
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• 2012.08a
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• pp.212-212
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• 2012

The Coverage dependent attachment of multifunctional groups included in threonine molecules adsorbed to Ge (100)$-2{\times}1$ surface was investigated using core-level photoemission spectroscopy (CLPES) and density functional theory (DFT) calculations. The core-level spectra at a low coverage indicated that the both carboxyl and amine groups participated in the bonding with the Ge (100) surface by "O-H dissociated and N-dative bonded structure". However, at high coverage level, additional adsorption geometry of "O-H dissociation bonded structure" appeared possibly to minimize the steric hindrance between adsorbed molecules. Moreover, the C 1s, N 1s, and O 1s core level spectra confirmed that the carboxyl oxygen is more competitive against the hydroxymethyl oxygen in the adsorption reaction. The adsorption energies calculated using DFT methods suggested that four of six adsorption structures were plausible. These structures were the "O-H dissociated-N dative bonded structure", the "O-H dissociation bonded structure", the "Om-H dissociated-N dative bonded structure", and the "Om-H dissociation bonded structure" (where Om indicates the hydroxymethyl oxygen). These structures are equally likely, according to the adsorption energies alone. Conclusively, we investigate in threonine on Ge (100) surface system that the "O-H dissociated-N dative bonded structure" and the "O-H dissociation bonded structure" are preferred at low coverage and high coverage.