研究目的
To study the interactions of the Phenol ring of Tyrosine (C6H5OH) with (ZnO)3 atomic cluster using First Principles Calculations under the Density Functional Theory (DFT) framework.
研究成果
The study demonstrates a strong interaction between (ZnO)3 atomic cluster and the Phenol ring of tyrosine, characterized by π and ionic interactions. Charge transfer from the adsorbate to the cluster was observed, supported by HOMO-LUMO study and charge density distribution analysis. The hybridisation of molecular orbitals introduces hybrid states with (ZnO)3, indicating a significant modification in electronic properties upon interaction.
研究不足
The study is theoretical and based on computational models, which may not fully capture all aspects of real-world interactions. The specific conditions under which these interactions occur in biological systems are not considered.
1：Experimental Design and Method Selection:
Density Functional Theory (DFT) framework was used for calculations. Gaussian basis set approach was adopted with specific basis sets for different atoms.
2：Sample Selection and Data Sources:
A ring type (ZnO)3 atomic cluster and Phenol (C6H5OH) ring of tyrosine were modeled and optimized.
3：List of Experimental Equipment and Materials:
NWCHEM simulation code for DFT calculations, Xcrysden for molecular structure visualization, Chemissian for molecular orbitals analysis, and Origin for DOS plots.
4：Experimental Procedures and Operational Workflow:
Energy optimization of (ZnO)3 cluster and its interaction with Phenol, analysis of molecular orbitals, charge transfer, and electronic density distribution.
5：Data Analysis Methods:
Lowdin charge transfer study, electronic density distribution, and charge density difference analysis.
独家科研数据包，助您复现前沿成果，加速创新突破
获取完整内容
