Quantitative local structure determination of R,R-tartaric acid on Cu(110): Monotartrate and bitartrate phases

Abstract

The local adsorption site of the monotartrate and bitartrate species of R,R-tartaric acid deposited on Cu(110) have been determined by scanned-energy mode photoelectron diffraction (PhD). In the monotartrate phase the molecule is found to adsorb upright through the O atoms of the single deprotonated carboxylic acid (carboxylate) group, which are located in different off-atop sites with associated Cu-O bondlengths of 1.92±0.08Å and 1.93±0.06Å; the plane of the carboxylate group tilted is by 17±6° off the surface normal. The bitartrate species adopts a 'lying down' orientation, bonding to the surface through all four O atoms of the two carboxylate groups, also in off-atop sites. Three slightly different models give comparably good fits to the PhD data, but only one of these is similar to that predicted by earlier density functional theory calculations. This model is found to have Cu-O bondlengths of 1.93±0.08Å and 1.95±0.08Å, while the planes of the carboxylate groups are tilted by 38±6° from the surface normal.

Electronic properties and photoelectron circular dichroism of adsorbed chiral molecules

“…In the (40,23) structure a close packed aggregate of monotartrate (the singly deprotonated form of TA) forms a full monolayer. A model with two anchorage points was suggested based on STM images [1] and on a recent quantitative structural model based on scanned-energy mode photoelectron diffraction experiments [31]. We determined the most stable R,R-TA conformer in the (40,23) phase by means of DFT calculations and modeled its configuration on Cu(110) to obtain an accurate description of the electronic properties of the system.…”

Quantitative structure determination of adsorbed formate and surface hydroxyls on Fe3O4(001)

“…The dissociative adsorption of formic acid, according to LEED, lifted the SCV reconstruction giving a LEED pattern indicative of a bulk-like termination. A recently published surface X-ray diffraction (SXRD) study by Arndt et al 23 has shown that the formate is bound to two surface Fe oct cations through its two carboxylate oxygens, O HCOO , which is consistent with how formate [24][25][26][27][28][29] and more broadly the carboxylate functional group, [30][31][32][33][34][35][36][37] bonds with most surfaces. Moreover, they were able to determine that the formate molecule preferentially binds to one of the two bidentate adsorption sites, the 'tet' adsorption site, with the formate carbon atoms coincident with the 1st subsurface Fe tet in the [110] crystallographic direction, shown in Fig.…”

Formation of homochiral glycine/Cu(111) quantum corral array realized using alanine nuclei

“…Many interesting results have been obtained in studies on selfassembled monolayers (SAMs). [5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21] Recently, STM has been applied to study SAMs of glycine and alanine molecules on Cu(110), 12,13) Cu(111), [14][15][16][17][18] and Cu(001) [19][20][21] surfaces and has shown the importance of chirality in their self-organization mechanisms and in producing their characteristic electronic structures. Glycine and alanine are interesting molecules because of their specific characteristics regarding chirality.…”