Ab Initio Study: CH3N Ionization Energies Calculation and Theoretical Analysis of CH3N Chemical Adsorbing on Cu(110) Surface
Date Issued
2005
Date
2005
Author(s)
Chen, Po-Tuan
DOI
en-US
Abstract
The calculation of ionization energies has been performed by using quantum chemistry calculation methods. As a calculation strategy of ionization energies, we have defined that the ionization energies can be considered as how large energies can ionize the molecule, that is, this is not the simple energy difference between stable ground state and stable ionic states.
Using the strategy, we have calculated the ionization energies of triplet methylnitrene by applying MP2, MP4, QCISD, and G2+ methods; the G2+ method has shown a good agreement with the experimentally observed ionization energies and we have assigned the origin of the cation states appeared in a photoelectron spectrum [18]. The ionic states can be represented by molecular orbitals (MOs) and we have confirmed the electronic configuration of methylnitrene [1, 3].
The electronic configuration can allow us to assume the chemical properties of methylnitrene, especially for methylnitrene adsorbed on copper surface. There have been a series of experiments about CH3N chemical adsorbing on Cu(110) surface in surface science research group at National Taiwan University [23- 25]. In order to interpret the experimentally observed results in the atomic scale, we have performed the calculation of CH3N on Cu(110) using density functional theory (DFT). We have simulated the Cu(110) surface for various models of Cu cluster by adopting effective core potentials (ECPs), LANL2DZ; while the CH3N is treated with 6-31G** basis set. The calculated results of the cluster models are compared with the experimental results. Based on the comparison, we have discussed that the adsorption mechanism of CH3N on Cu(110) can be a formation of covalence bond between N and Cu, and the ionic properties can affect the H-Cu interaction that makes the degenerate C-H stretching vibrational frequencies split.
Subjects
全使算
游離能
銅表面
吸附
CH3N
ab initio
ionization energy
Cu surface
adsorption
Type
thesis
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