TY - JOUR ID - 69790 TI - A Quantum, NBO, RDG study the interaction of cadmium ion with the pristine, C, P and C&P doped (4,4) armchair boron nitride nanotube (BNNTs) JO - Asian Journal of Nanoscience and Materials JA - AJNM LA - en SN - 2645-775X AU - Rezaei Sameti, Mahdi AU - Amirian, B. AD - Department of Applied Chemistry, Faculty of Science, Malayer University, Malayer, 65174, Iran Y1 - 2022 PY - 2022 VL - 5 IS - 4 SP - 327 EP - 335 KW - BNNTs KW - Adsorption Cd+2 KW - DFT KW - RDG DO - 10.26655/AJNANOMAT.2022.4.6 N2 - In this paper, by using of density function theory (DFT), we have investigated the interaction and adsorption of Cd+2 ion on the interior and exterior surface of pristine, C, P and C&P doped BNNTs. The calculated results indicate that the adsorption of Cd+2 is exothermic in thermodynamic approach. With adsorbing Cd+2 ion the electrical and optical properties of system alter significantly from original state. Inspection of quantum, natural bond orbital (NBO) and reduced density gradient (RDG) results confirm that the pristine and doped BNNTs are a good candidate to making sensor and adsorbent of Cd+2 in biological and environmental system. UR - https://www.ajnanomat.com/article_69790.html L1 - https://www.ajnanomat.com/article_69790_0350d340b430c0d7846857d1b6506690.pdf ER -