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cond-mat.mtrl-sci2026
Adsorption of Phosgene Gas on Pristine and Noble Metal-Doped B12N12 Nanocages: Insights from Density Functional Theory
Shahariar Chowdhury, Mohammad Abdul Matin, Samiran Bhattacharjee +1
This study examines phosgene (COCl2) adsorption on pristine and noble metal-doped (Ag, Au, Pd, Pt) B12N12 nanocages using dispersion-corrected density functional theory [B3LYP-D3(B…
cond-mat.mtrl-sci2026
First-principles investigation of structural, mechanical, vibrational, thermal, electronic and optical properties of Na3Bi: a topological Dirac semimetal
Maisha Fahmida, Syed Shovon Mahbub Mahin, Suptajoy Barua +1
Exploring the properties of topological materials has remained an active area of research in condensed matter physics for the past few decades. Here, we present a first-principles…