First principles simulation studies using the density functional theory have been performed on (9, 0) Zigzag Singlewalled Carbon Nanotube (SWCNT) to investigate its electronic, optical and thermodynamic properties using CASTEP (Cambridge Sequential Total Energy Package) and DFTB (Density Functional based Tight Binding) modules of the Material Studio Software version 7.0. Various functionals and sub-functionals available in the CASTEP Module (using Pulay Density Mixing treatment of electrons) and various eigen-solvers and smearing schemes available in the DFTB module (using smart algorithm) have been tried out to chalk out the electronic structure. The analytically deduced values of the band gap obtained were compared with the experimentally determined value reported in the literature. By comparison, combination of Anderson smearing scheme and standard diaogonalizer produced best results in DFTB module while in the CASTEP module, GGA (General Gradient approximation) functional with RPBE (Revised-perdew-Burke-Ernzerh) as Sub-functional was found to be the most consistent. These optimized parameters were then used to determine various electronic, optical and thermodynamic properties of (9, 0) Singlewalled Nanotube. (9, 0) Singlewalled Nanotube, which is extensively being used for sensing NH₃, CH₄ & NO₂, has been picked up in particular as it is reported to exhibit a finite energy band gap in contrast to its expected metallic nature. The study is of utmost significance as it not only probes and validates the simulation route for predicting suitable properties of nanomaterials but also throws light on the comparative efficacy of the different approximation and rationalization quantum mechanical techniques used in simulation studies.

This research addresses environmental, ethical, and health concerns related to high meat consumption, and aims to identify key predictors that encourage a shift towards sustainable diets among young adults. A cross-sectional survey involving 340 students from ten Malaysian universities was conducted using a structured questionnaire. The findings indicate that attitudes, subjective norms, perceived behavioral control, and personal norms significantly predict the intention to adopt plant-based diets. These results have practical implications, suggesting that policymakers, educators, and health professionals should create supportive environments and educational programs that emphasize the benefits of plant-based diets and equip students with the necessary knowledge and skills. Theoretically, the study reinforces the TPB framework’s applicability in understanding dietary behaviors and underscores the importance of personal and social factors in shaping dietary intentions. Ultimately, promoting plant-based diets among university students necessitates a comprehensive approach and strategy addressing attitudes, social norms, perceived control, and personal values. By leveraging these insights, stakeholders can foster sustainable and healthy eating practices among young adults, contributing to broader environmental and public health objectives for sustainable development.