This study utilized first-principles calculations to evaluate the d-electron energy levels and bond orders of binary Ti-XM titanium alloys for potential application as dental implant materials. For the Ti-Zr alloy, the Md values range from 2.80631 to 3.03427, and the bond order Bo values range from 2.47383 to 2.84890. In the Ti-Cu alloy, the nMd values range from 2.73779 to 2.20090, and the Bo values range from 2.30180 to 0.80866. For the Ti-Au alloy, the Md values range from 2.76799 to 2.21561, and the Bo values range from 2.38945 to 0.94418. In the Ti-Ag alloy, the Md values range from 2.89325 to 11.1530, and the Bo values range from 2.45666 to 3.22978.
목차
Abstract 1. 서론 2. 재료 및 방법 2.1 DV-Xα 클러스터에 의한 d-전자 에너지 준위와결합 차수 계산 후기 References