TY  - JOUR
AU  - Atodiresei, N.
AU  - Caciuc, V.
AU  - Schroeder, K.
AU  - Blügel, S.
TI  - First-principles investigation of terephthalic acid on Cu(110)
JO  - Physical review / B
VL  - 76
IS  - 11
SN  - 1098-0121
CY  - College Park, Md.
PB  - APS
M1  - PreJuSER-58309
SP  - 115433
PY  - 2007
N1  - Record converted from VDB: 12.11.2012
AB  - We performed first-principles calculations within the density functional theory aimed to investigate the two-dimensional geometry of one monolayer of terephthalic acid (TPA) adsorbed on Cu(110) surface. The key issue of our study is to elucidate if the molecule-molecule interactions include a hydrogen bond, since such a bond would hinder the possibility to chemically functionalize this surface [see D. S. Martin , Phys. Rev. B 66, 155427 (2002)]. In this context, our ab initio simulations are focused on the role of the spatial position of the hydrogen atom of the carboxylic group (COOH) for the structural stability of the TPA-Cu(110) system. It was found that an adsorption geometry involving a hydrogen bond is energetically unfavorable. The energy barrier separating these configurations was calculated for several different pathways of rotating the H - O bond of the carboxylate group (OCO). We also analyze the real-space topography of four different adsorption geometries by simulating scanning tunneling microscopy (STM) images for several values of the applied bias voltage (+/- 0.5, +/- 1, and +/- 2 eV). At small positive bias voltage (+/- 0.5), only two adsorption configurations can be imaged by STM. Besides this, theoretical STM images of these structures show specific feature for each case considered, and thus they can help to experimentally discriminate between the TPA-Cu(110) geometries considered in our study.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000249786400124
DO  - DOI:10.1103/PhysRevB.76.115433
UR  - https://juser.fz-juelich.de/record/58309
ER  -