TY - JOUR
T1 - Two-dimensional arrangement of CH3NH2 adsorption on Si(001)-2 x 1
AU - Wang, Yun
AU - Hwang, Gyeong S.
N1 - Funding Information:
The authors acknowledge the Welch Foundation (Grant No. F-1535) for their financial support of this work.
PY - 2004/2/2
Y1 - 2004/2/2
N2 - The adsorption of CH3NH2 on Si(001)-2 x 1 is investigated using density functional theory slab calculations. When the CH 3NH2 coverage is greater than 0.5 ML, we find that the adsorption energetics alter significantly due to a combination of: (i) adsorbate-adsorbate repulsive interactions, (ii) adsorbate-induced electronic structure changes of neighboring dimers, and (iii) hydrogen-bonding interactions. Our calculations show that, among them, adsorbate-adsorbate repulsion plays a major role in determining the two-dimensional ordering of CH3NH2 adsorption at the full coverage of 1.0 ML, leading the zigzag structure to be energetically more favorable than the aligned structure along the dimer row.
AB - The adsorption of CH3NH2 on Si(001)-2 x 1 is investigated using density functional theory slab calculations. When the CH 3NH2 coverage is greater than 0.5 ML, we find that the adsorption energetics alter significantly due to a combination of: (i) adsorbate-adsorbate repulsive interactions, (ii) adsorbate-induced electronic structure changes of neighboring dimers, and (iii) hydrogen-bonding interactions. Our calculations show that, among them, adsorbate-adsorbate repulsion plays a major role in determining the two-dimensional ordering of CH3NH2 adsorption at the full coverage of 1.0 ML, leading the zigzag structure to be energetically more favorable than the aligned structure along the dimer row.
UR - http://www.scopus.com/inward/record.url?scp=1642513553&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2003.12.083
DO - 10.1016/j.cplett.2003.12.083
M3 - Article
AN - SCOPUS:1642513553
SN - 0009-2614
VL - 385
SP - 144
EP - 148
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -